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Steroids and sterols

Orb2279325

CAS 125002-98-4Formula C43H64O16Molar mass 836.97 g/mol
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Orb2279325 chemical structure, C43H64O16, CAS 125002-98-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
125002-98-4
Formula
C43H64O16
Molar mass
836.97 g/mol
HS code
293890
Category
Steroids and sterols

What is Orb2279325?

Plain description, key identifiers and synonyms

Orb2279325 is a chemical substance with the molecular formula C43H64O16 and a molar mass of 836.97 g/mol. Its CAS registry number is 125002-98-4. The IUPAC name is (1S,3R,6S,7S,12S,15R,16R)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,3R,6S,7S,12S,15R,16R)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CAS number
125002-98-4
Molecular formula
C43H64O16
InChIKey
QEDGWIMJTUXDGU-RPKPUJOBSA-N
InChI
InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(30(48)29(47)32(58-37)35(51)54-6)59-36-31(49)28(46)27(45)23(17-44)56-36/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53)/t20?,21-,22?,23-,24?,25?,26+,27-,28+,29+,30+,31-,32+,33-,36+,37-,39-,40+,41+,42-,43+/m1/s1
Canonical SMILES
COC(=O)C1OC(OC2CCC34CC35CCC3(C)C(C(C)C6CC=C(C)C(=O)O6)CCC3(C)C5CCC4C2(C)C(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Isomeric SMILES
CC1=CCC(OC1=O)C(C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45C3CCC6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C

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
836.97 g/molcalc.
Exact mass
836.4194 Dacalc.
LogP (octanol/water)
1.58calc.
Topological polar surface area
248.2 Ųcalc.
Hydrogen bond donors
7calc.
Hydrogen bond acceptors
15calc.
Rotatable bonds
9calc.
Heavy atoms
59calc.
Rings
8calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.88calc.
Formal charge
0calc.
Stereocentres
21calc.
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

Murcko scaffold of this chemical, O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1

O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1

8 rings, 40 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.

Orb2279325 suppliers

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Orb2279325 price

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Uses and applications

What the substance is used for, by industry and function

Industries and functions

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 Orb2279325 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
  1. China49.2%
  2. France * partner reported8.9%
  3. Malaysia6.1%
Top importers
  1. United States22.3%
  2. India * partner reported7.8%
  3. Brazil5.5%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb2279325 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb2279325, based on the data on this page

What is Orb2279325?

Orb2279325 is a chemical substance with the molecular formula C43H64O16 and a molar mass of 836.97 g/mol. Its CAS registry number is 125002-98-4.

What is the CAS number of Orb2279325?

The CAS registry number of Orb2279325 is 125002-98-4.

What is the molecular formula and weight of Orb2279325?

The molecular formula of Orb2279325 is C43H64O16 and its molar mass is 836.97 g/mol.

What is Orb2279325 used for?

Known uses and roles of Orb2279325 include tackifiers in adhesives and sealants.

Is Orb2279325 hazardous?

No GHS hazard classification for Orb2279325 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 Orb2279325?

Orb2279325 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 Orb2279325?

Post a free request on CompoundList and suppliers of Orb2279325 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb2279325?

Suppliers quote Orb2279325 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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