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10002-97-8

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:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
278.225g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
278.436g/mol
Monoisotopic Mass:
278.225g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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

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