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Heterocyclic building blocks

Orb1306817

Also known as C35H48ClN3O10S

Formula C35H48ClN3O10SMolar mass 738.30 g/molEC 641-051-4
GHS signal word: Danger. Pictograms: Corrosive, Acute toxicity (severe), Serious health hazard
Get quotes Safety data
Orb1306817 chemical structure, C35H48ClN3O10S
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C35H48ClN3O10S
Molar mass
738.30 g/mol
EC number
641-051-4
HS code
293499
Category
Heterocyclic building blocks

What is Orb1306817?

Plain description, key identifiers and synonyms

Orb1306817 is a chemical substance with the molecular formula C35H48ClN3O10S and a molar mass of 738.30 g/mol. The IUPAC name is [(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
EC number
641-051-4
Molecular formula
C35H48ClN3O10S
InChIKey
ANZJBCHSOXCCRQ-HXMKWQNGSA-N
InChI
InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9-,19-10-/t20-,21+,25+,26-,27+,31+,34-,35+/m1/s1
Canonical SMILES
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
Isomeric SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O

Synonyms

  • C35H48ClN3O10S

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
738.30 g/molcalc.
Exact mass
737.2749 Dacalc.
LogP (octanol/water)
3.83calc.
Topological polar surface area
156.5 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
7calc.
Heavy atoms
50calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.6calc.
Formal charge
0calc.
Stereocentres
8calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2

O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2

4 rings, 28 atoms.

118 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS05: Corrosive
Corrosive
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H300Fatal if swallowed.
  • H310Fatal in contact with skin.
  • H314Causes severe skin burns and eye damage.
  • H340May cause genetic defects.
  • H341Suspected of causing genetic defects.
  • H350May cause cancer.
  • H360May damage fertility or the unborn child.
  • H361dSuspected of damaging the unborn child.
  • H370Causes damage to organs.
  • H372Causes damage to organs through prolonged or repeated exposure.
Precautionary statements (22)
  • P203Obtain, read and follow all safety instructions before use.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P301 + P330 + P331If swallowed: Rinse mouth. Do not induce vomiting.
  • P302 + P352If on skin: Wash with plenty of water.
  • P302 + P361 + P354If on skin: Take off immediately all contaminated clothing. Immediately rinse with water for several minutes.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P354 + P338If in eyes: Immediately rinse with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P308 + P316If exposed or concerned: Get emergency medical help immediately.
  • P316Get emergency medical help immediately.
  • P318If exposed or concerned, get medical advice.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P363Wash contaminated clothing before reuse.
  • 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

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Orb1306817 price

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Uses and applications

What the substance is used for, by industry and function

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 Orb1306817 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb1306817 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1306817, based on the data on this page

What is Orb1306817?

Orb1306817 is a chemical substance with the molecular formula C35H48ClN3O10S and a molar mass of 738.30 g/mol.

What is the molecular formula and weight of Orb1306817?

The molecular formula of Orb1306817 is C35H48ClN3O10S and its molar mass is 738.30 g/mol.

What is Orb1306817 used for?

Known uses and roles of Orb1306817 include building blocks in research and laboratory.

Is Orb1306817 hazardous?

Orb1306817 carries the GHS signal word "Danger". Main hazards: fatal if swallowed, fatal in contact with skin, causes severe skin burns and eye damage. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Orb1306817?

Orb1306817 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1306817?

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What is the price of Orb1306817?

Suppliers quote Orb1306817 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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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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