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Screening compounds

Orb3212979

CAS 577748-47-1Formula C31H32N4O8SMolar mass 620.68 g/mol
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Orb3212979 chemical structure, C31H32N4O8S, CAS 577748-47-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
577748-47-1
Formula
C31H32N4O8S
Molar mass
620.68 g/mol
HS code
293499
Category
Screening compounds

What is Orb3212979?

Plain description, key identifiers and synonyms

Orb3212979 is a chemical substance with the molecular formula C31H32N4O8S and a molar mass of 620.68 g/mol. Its CAS registry number is 577748-47-1. The IUPAC name is [(1R,2R,3R,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,2R,3R,11S,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CAS number
577748-47-1
Molecular formula
C31H32N4O8S
InChIKey
GXMXDISPUSQGOK-FJWCZQISSA-N
InChI
InChI=1S/C31H32N4O8S/c1-12-6-15-7-16-17(8-32)35-18-9-33-31(39)19(37)10-44-30(24(35)23(34(16)4)20(15)25(38)26(12)40-5)22-21(18)29-28(41-11-42-29)13(2)27(22)43-14(3)36/h6,16-18,23-24,30,38H,7,9-11H2,1-5H3,(H,33,39)/t16-,17-,18-,23+,24+,30+/m0/s1
Canonical SMILES
COc1c(C)cc2c(c1O)C1C3C4SCC(=O)C(=O)NCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(C#N)C(C2)N1C
Isomeric SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)C#N)CNC(=O)C(=O)CS5)OCO7)C)OC(=O)C)C(=C1OC)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
620.68 g/molcalc.
Exact mass
620.1941 Dacalc.
LogP (octanol/water)
2.37calc.
Topological polar surface area
150.7 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
2calc.
Heavy atoms
44calc.
Rings
7calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.48calc.
Formal charge
0calc.
Stereocentres
6calc.
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=C1CSC2c3ccc4c(c3C(CNC1=O)N1CC3Cc5ccccc5C(N3)C21)OCO4

O=C1CSC2c3ccc4c(c3C(CNC1=O)N1CC3Cc5ccccc5C(N3)C21)OCO4

7 rings, 32 atoms.

No other chemical in our database has 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.

Orb3212979 suppliers

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Orb3212979 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 Orb3212979 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 Orb3212979 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3212979, based on the data on this page

What is Orb3212979?

Orb3212979 is a chemical substance with the molecular formula C31H32N4O8S and a molar mass of 620.68 g/mol. Its CAS registry number is 577748-47-1.

What is the CAS number of Orb3212979?

The CAS registry number of Orb3212979 is 577748-47-1.

What is the molecular formula and weight of Orb3212979?

The molecular formula of Orb3212979 is C31H32N4O8S and its molar mass is 620.68 g/mol.

What is Orb3212979 used for?

Known uses and roles of Orb3212979 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb3212979 hazardous?

No GHS hazard classification for Orb3212979 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 Orb3212979?

Orb3212979 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 Orb3212979?

Post a free request on CompoundList and suppliers of Orb3212979 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3212979?

Suppliers quote Orb3212979 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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