CAS 115538-85-7 | Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7α)- | CAS Number 115538-85-7

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115538-85-7 | Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7α)-

CAS No: 115538-85-7 Catalog No: AG000G4M MDL No:

Product Description

Catalog Number:

AG000G4M

Chemical Name:

Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7α)-

CAS Number:

115538-85-7

Molecular Formula:

C27H42O4

Molecular Weight:

430.6200

IUPAC Name:

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

InChI:

InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1

InChI Key:

SATGKQGFUDXGAX-MYWFJNCASA-N

SMILES:

O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C(=O)O)C)C)C)O)C

Properties

Complexity:

756

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

430.308g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

430.629g/mol

Monoisotopic Mass:

430.308g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.9

Literature

Title	Journal
Cerebrospinal fluid steroidomics: are bioactive bile acids present in brain?	The Journal of biological chemistry 20100212
Novel route for elimination of brain oxysterols across the blood-brain barrier: conversion into 7alpha-hydroxy-3-oxo-4-cholestenoic acid.	Journal of lipid research 20070401
On the origin of the cholestenoic acids in human circulation.	Steroids 20030901