5-Cholesten-3-one

CAS

601-54-7

Catalog Number

ACM601547

Category

Steroidal Compounds

Molecular Weight

384.64

Molecular Formula

C₂₇H₄₄O

MSDS COA Spec Sheet

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Specification

Synonyms

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

IUPAC Name

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

Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C

InChI Key

GGCLNOIGPMGLDB-GYKMGIIDSA-N

Boiling Point

477.368ºC at 760 mmHg

Melting Point

125-127ºC(lit.)

Flash Point

200.455ºC

Density

0.985g/cm³

EC Number

210-004-6

Exact Mass

384.33900

What is the molecular formula of 5-Cholesten-3-one?

The molecular formula of 5-Cholesten-3-one is C27H44O.

What is the molecular weight of 5-Cholesten-3-one?

The molecular weight of 5-Cholesten-3-one is 384.6 g/mol.

What is the IUPAC name of 5-Cholesten-3-one?

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

What is the InChI of 5-Cholesten-3-one?

The InChI of 5-Cholesten-3-one is InChI=1S/C27H44O/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/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1.

What is the InChIKey of 5-Cholesten-3-one?

The InChIKey of 5-Cholesten-3-one is GGCLNOIGPMGLDB-GYKMGIIDSA-N.

What is the canonical SMILES of 5-Cholesten-3-one?

The canonical SMILES of 5-Cholesten-3-one is CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C).

What is the CAS number of 5-Cholesten-3-one?

The CAS number of 5-Cholesten-3-one is 601-54-7.

How many hydrogen bond donor counts does 5-Cholesten-3-one have?

5-Cholesten-3-one has 0 hydrogen bond donor counts.

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

5-Cholesten-3-one has 5 rotatable bond counts.

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