CAS 10002-97-8 | Estrane-3,17-diol, (3α,5β,17β)- | CAS Number 10002-97-8

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10002-97-8 | Estrane-3,17-diol, (3α,5β,17β)-

CAS No: 10002-97-8 Catalog No: AG0000BC MDL No:

Product Description

Catalog Number:

AG0000BC

Chemical Name:

Estrane-3,17-diol, (3α,5β,17β)-

CAS Number:

10002-97-8

Molecular Formula:

C18H30O2

Molecular Weight:

278.4296

IUPAC Name:

(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol

InChI:

InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1

InChI Key:

QNKATSBSLLYTMH-QPZWGXJQSA-N

SMILES:

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

UNII:

X4SO0472HB

NSC Number:

81400

Properties

Complexity:

382

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

278.225g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

278.436g/mol

Monoisotopic Mass:

278.225g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

40.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8

Literature

Title	Journal
Estranediols profiling in calves' urine after 17beta-nandrolone laureate ester administration.	The Journal of steroid biochemistry and molecular biology 20100801
Detection of the administration of 17beta-nortestosterone in boars by gas chromatography/mass spectrometry.	Rapid communications in mass spectrometry : RCM 20080601