CAS 28979-29-5 | Cholane-3,7,12,24-tetrol, (3α,5α,7α,12α)- | CAS Number 28979-29-5

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28979-29-5 | Cholane-3,7,12,24-tetrol, (3α,5α,7α,12α)-

CAS No: 28979-29-5 Catalog No: AG002V2P MDL No:MFCD00270062

Product Description

Catalog Number:

AG002V2P

Chemical Name:

Cholane-3,7,12,24-tetrol, (3α,5α,7α,12α)-

CAS Number:

28979-29-5

Molecular Formula:

C24H42O4

Molecular Weight:

394.5879

MDL Number:

MFCD00270062

IUPAC Name:

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

InChI:

InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1

InChI Key:

BMSROUVLRAQRBY-JLIFGLSWSA-N

SMILES:

OCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C

Properties

Complexity:

567

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

394.308g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

394.596g/mol

Monoisotopic Mass:

394.308g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

80.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8

Literature

Title	Journal
A comparative study of the sulfation of bile acids and a bile alcohol by the Zebra danio (Danio rerio) and human cytosolic sulfotransferases (SULTs).	The Journal of steroid biochemistry and molecular biology 20111101
Evidence that petromyzontid lampreys employ a common migratory pheromone that is partially comprised of bile acids.	Journal of chemical ecology 20041101
Development and application of an ELISA for a sex pheromone released by the male sea lamprey (Petromyzon marinus L.).	General and comparative endocrinology 20021201