Orb321183: properties, price, suppliers and safety

What is Orb321183?

Plain description, key identifiers and synonyms

Orb321183 is a chemical substance with the molecular formula C66H90N2O20 and a molar mass of 1,231.44 g/mol. The IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid, 2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid, 2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
EC number: 266-981-4
Molecular formula: C₆₆H₉₀N₂O₂₀
InChIKey: BJKLPSFSLQTCGC-UHFFFAOYSA-N
InChI: InChI=1S/C43H74N2O14.C23H16O6/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)
SMILES (canonical and isomeric): CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	1,231.44 g/molcalc.
Exact mass	1,230.6087 Dacalc.
LogP (octanol/water)	6.72calc.
Topological polar surface area	310.4 Å²calc.
Hydrogen bond donors	8calc.
Hydrogen bond acceptors	20calc.
Rotatable bonds	15calc.
Heavy atoms	88calc.
Rings	8calc.
Aromatic rings	4calc.
Fraction sp3 carbons	0.58calc.
Formal charge	0calc.
Stereocentres	19calc.
Components	2calc.
Lipinski rule of five	Fails (4 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCC(OC2CCCCO2)C=CC=CCCO1

4 rings, 38 atoms.

41 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word

Warning

Harmful or irritant

Hazard statements

H302Harmful if swallowed.
H312Harmful in contact with skin.
H315Causes skin irritation.
H319Causes serious eye irritation.
H332Harmful if inhaled.
H335May cause respiratory irritation.

Precautionary statements (20)

P261Avoid breathing dust, fume, gas, mist, vapours or spray.
P264Wash skin thoroughly after handling.
P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
P270Do not eat, drink or smoke when using this product.
P271Use only outdoors or in a well-ventilated area.
P280Wear protective gloves, protective clothing, eye protection and face protection.
P301 + P317If swallowed: Get medical help.
P302 + P352If on skin: Wash with plenty of water.
P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P317Get medical help.
P319Get medical help if you feel unwell.
P321Specific treatment (see supplemental first aid instructions on the label).
P330Rinse mouth.
P332 + P317If skin irritation occurs: Get medical help.
P337 + P317If eye irritation persists: Get medical help.
P362 + P364Take off contaminated clothing. And wash it before reuse.
P403 + P233Store in a well-ventilated place. Keep container tightly closed.
P405Store locked up.
P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Orb321183 suppliers

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Orb321183 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb321183 is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024

$1.97B

−4.7% vs 2023, imports $2.07B

2019 to 2024

Top exporters

China56.3%
India * partner reported7.4%
Germany7.3%

Top importers

United States14.2%
India * partner reported13.5%
Brazil8.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb321183 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Stereoisomers and isotopic forms

Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)

Spiramycin embonate chemical structure, C66H90N2O20, CAS 67724-08-7

Spiramycin embonate67724-08-7C₆₆H₉₀N₂O₂₀

4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid, 2-[(4R,5S,6S,7R,9R,10R,16R)-6-[(2S,3R,4S,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehydeC₆₆H₉₀N₂O₂₀

4-[(3-Carboxy-2-hydroxy-naphthalen-1-yl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid, 2-[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[(2S,3R,4S,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-oxan-2-yl]oxy-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-8-C₆₆H₉₀N₂O₂₀

4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid, 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4S,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehydeC₆₆H₉₀N₂O₂₀

4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid, 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehydeC₆₆H₉₀N₂O₂₀

Leucomycin V, 9-O-(5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)-, (9(5S,6R))-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (1:1) (salt) chemical structure, C66H90N2O20, CAS 97862-04-9

Leucomycin V, 9-O-(5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)-, (9(5S,6R))-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (1:1) (salt)97862-04-9C₆₆H₉₀N₂O₂₀

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

Spiramycin I chemical structure, C43H74N2O14, CAS 24916-50-5

Spiramycin adipate chemical structure, C49H84N2O18, CAS 68880-55-7

Spiramycin II chemical structure, C45H76N2O15, CAS 24916-51-6

2-[(4R,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde chemical structure, C35H59NO13

Leucomycin chemical structure, C35H59NO13, CAS 39405-35-1

65% similar

Leucomycin39405-35-1C₃₅H₅₉NO₁₃

Frequently asked questions

Quick answers about Orb321183, based on the data on this page

What is Orb321183?

Orb321183 is a chemical substance with the molecular formula C66H90N2O20 and a molar mass of 1,231.44 g/mol.

What is the molecular formula and weight of Orb321183?

The molecular formula of Orb321183 is C66H90N2O20 and its molar mass is 1,231.44 g/mol.

Is Orb321183 hazardous?

Orb321183 carries the GHS signal word "Warning". Main hazards: harmful if swallowed, harmful in contact with skin, causes skin irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Orb321183?

Orb321183 is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb321183?

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What is the price of Orb321183?

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Guides for buyers

Practical guides that help when you source, ship or handle Orb321183

Orb321183

Key facts

What is Orb321183?

Identifiers

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Hazard statements

Orb321183 suppliers

Orb321183 price

Uses and applications

Regulatory status

HS code and trade data

Global trade

Frequently asked questions

What is Orb321183?

What is the molecular formula and weight of Orb321183?

Is Orb321183 hazardous?

What is the HS code of Orb321183?

Where can I buy Orb321183?

What is the price of Orb321183?

Guides for buyers

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Key facts

What is Orb321183?

Identifiers

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Hazard statements

Orb321183 suppliers

Orb321183 price

Uses and applications

Regulatory status

HS code and trade data

Global trade

Related chemicals

Stereoisomers and isotopic forms

Similar structures

Frequently asked questions

What is Orb321183?

What is the molecular formula and weight of Orb321183?

Is Orb321183 hazardous?

What is the HS code of Orb321183?

Where can I buy Orb321183?

What is the price of Orb321183?

Guides for buyers

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