CAS 1254-03-1 | Cholest-4-en-3-one, 7,12-dihydroxy-, (7α,12α)- | CAS Number 1254-03-1

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1254-03-1 | Cholest-4-en-3-one, 7,12-dihydroxy-, (7α,12α)-

CAS No: 1254-03-1 Catalog No: AG000NMM MDL No:

Product Description

Catalog Number:

AG000NMM

Chemical Name:

Cholest-4-en-3-one, 7,12-dihydroxy-, (7α,12α)-

CAS Number:

1254-03-1

Molecular Formula:

C27H44O3

Molecular Weight:

416.6365

IUPAC Name:

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

InChI:

InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key:

UQPYXHJTHPHOMM-NIBOIBLTSA-N

SMILES:

CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)C

Properties

Complexity:

696

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

416.329g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

416.646g/mol

Monoisotopic Mass:

416.329g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

57.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Crystal structures of human Delta4-3-ketosteroid 5beta-reductase (AKR1D1) reveal the presence of an alternative binding site responsible for substrate inhibition.	Biochemistry 20081223
The crystal structure of human Delta4-3-ketosteroid 5beta-reductase defines the functional role of the residues of the catalytic tetrad in the steroid double bond reduction mechanism.	Biochemistry 20080812
Differences in hepatic levels of intermediates in bile acid biosynthesis between Cyp27(-/-) mice and CTX.	Journal of lipid research 20010201