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Screening compounds

Orb2945658

Also known as (3S,17S)-FD-895

CAS 2598242-04-5Formula C31H50O9Molar mass 566.73 g/mol
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Orb2945658 chemical structure, C31H50O9, CAS 2598242-04-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2598242-04-5
Formula
C31H50O9
Molar mass
566.73 g/mol
HS code
293220
Category
Screening compounds

What is Orb2945658?

Plain description, key identifiers and synonyms

Orb2945658 is a chemical substance with the molecular formula C31H50O9 and a molar mass of 566.73 g/mol. Its CAS registry number is 2598242-04-5. The IUPAC name is [(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CAS number
2598242-04-5
Molecular formula
C31H50O9
InChIKey
LDCZLUDGHYDTHV-BLXMVIGOSA-N
InChI
InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+/t18-,20+,21-,23+,24+,25+,27+,28-,29-,30-,31-/m1/s1
Canonical SMILES
CCC(OC)C(C)C1OC1C(O)C(C)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C
Isomeric SMILES
CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)[C@H]([C@H](C)/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O)OC

Synonyms

  • (3S,17S)-FD-895

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
566.73 g/molcalc.
Exact mass
566.3455 Dacalc.
LogP (octanol/water)
3.65calc.
Topological polar surface area
135.1 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
10calc.
Heavy atoms
40calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.74calc.
Formal charge
0calc.
Stereocentres
11calc.
Lipinski rule of five
Passes (1 violation)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=C1CCCCCCC=CCC(C=CC=CCCC2CO2)O1

O=C1CCCCCCC=CCC(C=CC=CCCC2CO2)O1

2 rings, 22 atoms.

9 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.

Orb2945658 suppliers

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Orb2945658 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 Orb2945658 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
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb2945658 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb2945658, based on the data on this page

What is Orb2945658?

Orb2945658 is a chemical substance with the molecular formula C31H50O9 and a molar mass of 566.73 g/mol. Its CAS registry number is 2598242-04-5.

What is the CAS number of Orb2945658?

The CAS registry number of Orb2945658 is 2598242-04-5.

What is the molecular formula and weight of Orb2945658?

The molecular formula of Orb2945658 is C31H50O9 and its molar mass is 566.73 g/mol.

What is Orb2945658 used for?

Known uses and roles of Orb2945658 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb2945658 hazardous?

No GHS hazard classification for Orb2945658 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 Orb2945658?

Orb2945658 is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb2945658?

Post a free request on CompoundList and suppliers of Orb2945658 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb2945658?

Suppliers quote Orb2945658 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

Practical guides that help when you source, ship or handle Orb2945658

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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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