Cholest-5,3-ol,5-acetate (Cholestane)

Compound Structure:

Synonyms:

Cholestane;Cholesten;14982-53-7;NSC 140722;5alpha/beta-cholestane;CHEBI:35516;(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

Compound ID:

NMPC-749

PubChem ID:

https://pubchem.ncbi.nlm.nih.gov/compound/6857534

Molecular Formula:

C27H48

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C

InChIKey:

XIIAYQZJNBULGD-LDHZKLTISA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	372.7 g/mol
XLogP3-AA	11.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Exact Mass	372.375601531 g/mol
Monoisotopic Mass	372.375601531 g/mol
Topological Polar Surface Area	0Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	506
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Vernonia amygdalina

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