CAS 1035-77-4 | (8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol | CAS Number 1035-77-4

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1035-77-4 | (8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

CAS No: 1035-77-4 Catalog No: AG003DVQ MDL No:

Product Description

Catalog Number:

AG003DVQ

Chemical Name:

(8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

CAS Number:

1035-77-4

Molecular Formula:

C19H26O2

Molecular Weight:

286.4085

IUPAC Name:

(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

InChI:

InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1

InChI Key:

ULAADVBNYHGIBP-GFEQUFNTSA-N

SMILES:

COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

EC Number:

213-858-8

UNII:

0BQ383G656

NSC Number:

58851

Properties

Complexity:

395

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

286.193g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

286.415g/mol

Monoisotopic Mass:

286.193g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

29.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Determination of estradiol and its degradation products by liquid chromatography.	Journal of chromatography. A 20060630
Identification of 'latent hits' in compound screening collections.	Journal of medicinal chemistry 20030731
Prosubstrates of CYP3A4, the major human hepatic cytochrome P450: transformation into substrates by other P450 isoforms.	Biochemical pharmacology 19980601
Catalytic characteristics of CYP3A4: requirement for a phenolic function in ortho hydroxylation of estradiol and mono-O-demethylated methoxychlor.	Biochemistry 19970225