Orb3145002 (CAS 2489675-55-8): price, suppliers and safety

What is Orb3145002?

Plain description, key identifiers and synonyms

Orb3145002 is a chemical substance with the molecular formula C88H145NO39 and a molar mass of 1,841.10 g/mol. Its CAS registry number is 2489675-55-8. The IUPAC name is [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-(dodecylcarbamoyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-(dodecylcarbamoyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CAS number: 2489675-55-8
Molecular formula: C₈₈H₁₄₅NO₃₉
InChIKey: QDZCLDGBQMGMCM-VIAINASBSA-N
InChI: InChI=1S/C88H145NO39/c1-11-12-13-14-15-16-17-18-19-20-31-89-73(111)70-63(108)68(123-76-61(106)56(101)50(95)38(2)115-76)72(127-77-62(107)57(102)54(99)45(33-90)118-77)81(125-70)120-49-24-25-84(7)47(85(49,8)37-92)23-26-87(10)48(84)22-21-41-42-32-83(5,6)27-29-88(42,30-28-86(41,87)9)82(112)128-80-71(58(103)51(96)39(3)116-80)126-78-65(110)69(66(40(4)117-78)121-74-59(104)52(97)43(93)35-113-74)124-79-64(109)67(55(100)46(34-91)119-79)122-75-60(105)53(98)44(94)36-114-75/h21,37-40,42-72,74-81,90-91,93-110H,11-20,22-36H2,1-10H3,(H,89,111)/t38-,39+,40-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57-,58-,59+,60+,61+,62+,63-,64+,65+,66-,67-,68-,69-,70-,71+,72+,74-,75-,76-,77-,78-,79-,80-,81+,84-,85-,86+,87+,88-/m0/s1
Canonical SMILES: CCCCCCCCCCCCNC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(C)C(O)C(O)C5OC5OC(C)C(OC6OCC(O)C(O)C6O)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6O)C5O)CCC34C)C2(C)C=O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C1O
Isomeric SMILES: CCCCCCCCCCCCNC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)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	1,841.10 g/molcalc.
Exact mass	1,839.9394 Dacalc.
LogP (octanol/water)	-3.15calc.
Topological polar surface area	615.5 Å²calc.
Hydrogen bond donors	21calc.
Hydrogen bond acceptors	39calc.
Rotatable bonds	31calc.
Heavy atoms	128calc.
Rings	13calc.
Aromatic rings	0calc.
Fraction sp3 carbons	0.94calc.
Formal charge	0calc.
Stereocentres	47calc.
Lipinski rule of five	Fails (3 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=C(OC1OCCCC1OC1CC(OC2CC(OC3CCCCO3)CCO2)C(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2

13 rings, 80 atoms.

2 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Orb3145002 suppliers

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Orb3145002 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 Orb3145002 is traded under.

HS 2938.90Indicative HS code

Natural or reproduced by synthesis, other than rutoside (rutin) and its derivatives

World exports in 2024

$1.4B

−8.3% vs 2023, imports $1.35B

2019 to 2024

Top exporters

China49.2%
France * partner reported8.9%
Malaysia6.1%

Top importers

United States22.3%
India * partner reported7.8%
Brazil5.5%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb3145002 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

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-3-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-(dodecylcarbamoyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate chemical structure, C82H135NO36, CAS 622829-91-8

Orb3144871 chemical structure, C76H120O40, CAS 96552-95-3

84% similar

Orb314487196552-95-3C₇₆H₁₂₀O₄₀

Junceoside A chemical structure, C70H110O36, CAS 393085-14-8

82% similar

Junceoside A393085-14-8C₇₀H₁₁₀O₃₆

Gypsophilasaponin G4 chemical structure, C70H110O36, CAS 133632-80-1

Junceoside B chemical structure, C69H108O35, CAS 393085-15-9

79% similar

Junceoside B393085-15-9C₆₉H₁₀₈O₃₅

Z1Cgj70RS1 chemical structure, C87H143NO40, CAS 622829-90-7

79% similar

Z1Cgj70RS1622829-90-7C₈₇H₁₄₃NO₄₀

SAPO 50 chemical structure, C75H118O39, CAS 193804-76-1

78% similar

SAPO 50193804-76-1C₇₅H₁₁₈O₃₉

Gpi-0100 chemical structure, C81H133NO35, CAS 328056-98-0

77% similar

Gpi-0100328056-98-0C₈₁H₁₃₃NO₃₅

[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-(dodecylcarbamoyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate chemical structure, C81H133NO35, CAS 473907-66-3

Goyasaponin I chemical structure, C65H102O31, CAS 333333-20-3

77% similar

Goyasaponin I333333-20-3C₆₅H₁₀₂O₃₁

Frequently asked questions

Quick answers about Orb3145002, based on the data on this page

What is Orb3145002?

Orb3145002 is a chemical substance with the molecular formula C88H145NO39 and a molar mass of 1,841.10 g/mol. Its CAS registry number is 2489675-55-8.

What is the CAS number of Orb3145002?

The CAS registry number of Orb3145002 is 2489675-55-8.

What is the molecular formula and weight of Orb3145002?

The molecular formula of Orb3145002 is C88H145NO39 and its molar mass is 1,841.10 g/mol.

Is Orb3145002 hazardous?

No GHS hazard classification for Orb3145002 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb3145002?

Orb3145002 is usually classified under HS code 293890 (Glycosides, natural or reproduced by synthesis, and their salts, ethers, esters and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3145002?

Post a free request on CompoundList and suppliers of Orb3145002 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3145002?

Suppliers quote Orb3145002 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Orb3145002

Key facts

What is Orb3145002?

Identifiers

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Orb3145002 suppliers

Orb3145002 price

Uses and applications

Regulatory status

HS code and trade data

Global trade

Frequently asked questions

What is Orb3145002?

What is the CAS number of Orb3145002?

What is the molecular formula and weight of Orb3145002?

Is Orb3145002 hazardous?

What is the HS code of Orb3145002?

Where can I buy Orb3145002?

What is the price of Orb3145002?

Guides for buyers

Get quotes for Orb3145002

Key facts

What is Orb3145002?

Identifiers

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Orb3145002 suppliers

Orb3145002 price

Uses and applications

Regulatory status

HS code and trade data

Global trade

Related chemicals

Similar structures

Frequently asked questions

What is Orb3145002?

What is the CAS number of Orb3145002?

What is the molecular formula and weight of Orb3145002?

Is Orb3145002 hazardous?

What is the HS code of Orb3145002?

Where can I buy Orb3145002?

What is the price of Orb3145002?

Guides for buyers

Get quotes for Orb3145002