5Alpha-cholestan-3-one

CAS

566-88-1

Catalog Number

ACM566881

Category

Steroidal Compounds

Molecular Weight

386.65

Molecular Formula

C₂₇H₄₆O

MSDS COA Spec Sheet

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Specification

Synonyms

5alpha-Cholestanone; 5A-Cholestan-3-one; 3-Keto-5alpha-cholestane; 5alpha-cholestan-3-one; 5a-Cholestanone; (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one; Coprostanone; 5alpha-Cholestan-3-one; 5alpha-Coprostanone; 5alpha-Cholestane-3-one;

IUPAC Name

(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

InChI Key

PESKGJQREUXSRR-UXIWKSIVSA-N

Boiling Point

434.1ºC at 760mmHg

Melting Point

127-131ºC

Flash Point

230.5ºC

Density

1.038g/cm³

Exact Mass

386.35500

Safety Description

S24/25

What is the molecular formula of 5alpha-cholestan-3-one?

The molecular formula is C27H46O.

What is the molecular weight of 5alpha-cholestan-3-one?

The molecular weight is 386.7 g/mol.

What is the IUPAC Name of 5alpha-cholestan-3-one?

The IUPAC Name is (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the InChI of 5alpha-cholestan-3-one?

The InChI is InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1.

What is the InChIKey of 5alpha-cholestan-3-one?

The InChIKey is PESKGJQREUXSRR-UXIWKSIVSA-N.

What is the Canonical SMILES of 5alpha-cholestan-3-one?

The Canonical SMILES is CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C.

What is the XLogP3-AA value of 5alpha-cholestan-3-one?

The XLogP3-AA value is 8.9.

How many rotatable bond counts does 5alpha-cholestan-3-one have?

It has 5 rotatable bond counts.

How many defined atom stereocenter counts does 5alpha-cholestan-3-one have?

It has 8 defined atom stereocenter counts.