CAS 115538-84-6 | Cholest-5-en-26-oic acid, 3,7-dihydroxy-, (3β,7α)- | CAS Number 115538-84-6

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115538-84-6 | Cholest-5-en-26-oic acid, 3,7-dihydroxy-, (3β,7α)-

CAS No: 115538-84-6 Catalog No: AG000G4N MDL No:

Product Description

Catalog Number:

AG000G4N

Chemical Name:

Cholest-5-en-26-oic acid, 3,7-dihydroxy-, (3β,7α)-

CAS Number:

115538-84-6

Molecular Formula:

C27H44O4

Molecular Weight:

432.6359

IUPAC Name:

(6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

InChI:

InChI=1S/C27H44O4/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/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

InChI Key:

GYJSAWZGYQXRBS-GRJZKGIBSA-N

SMILES:

O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C(=O)O)C)C)C)O)C1)C

Properties

Complexity:

716

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

432.324g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

432.645g/mol

Monoisotopic Mass:

432.324g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

77.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Cerebrospinal fluid steroidomics: are bioactive bile acids present in brain?	The Journal of biological chemistry 20100212
Discovering oxysterols in plasma: a window on the metabolome.	Journal of proteome research 20080801
On the origin of the cholestenoic acids in human circulation.	Steroids 20030901