CAS 13027-33-3 | Cholestan-6-one, 3,5-dihydroxy-, (3β,5α)- | CAS Number 13027-33-3

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13027-33-3 | Cholestan-6-one, 3,5-dihydroxy-, (3β,5α)-

CAS No: 13027-33-3 Catalog No: AG000U7M MDL No:MFCD00271438

Product Description

Catalog Number:

AG000U7M

Chemical Name:

Cholestan-6-one, 3,5-dihydroxy-, (3β,5α)-

CAS Number:

13027-33-3

Molecular Formula:

C27H46O3

Molecular Weight:

418.6523

MDL Number:

MFCD00271438

IUPAC Name:

(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

InChI:

InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1

InChI Key:

SJZZRXMQSAXCFD-ZCBMJONGSA-N

SMILES:

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

UNII:

YO7G6S09N3

Properties

Complexity:

659

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

418.345g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

418.662g/mol

Monoisotopic Mass:

418.345g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

57.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Selective cytotoxicity of oxysterols through structural modulation on rings A and B. Synthesis, in vitro evaluation, and SAR.	Journal of medicinal chemistry 20110922