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164080-14-2 | Androsta-1,4-diene-3,17-dione, 4-(phenylthio)- (9CI)
CAS No: 164080-14-2 Catalog No: AG001UM0 MDL No:
Product Description
Catalog Number:
AG001UM0
Chemical Name:
Androsta-1,4-diene-3,17-dione, 4-(phenylthio)- (9CI)
CAS Number:
164080-14-2
Molecular Formula:
C25H28O2S
Molecular Weight:
392.5536
IUPAC Name:
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
InChI:
InChI=1S/C25H28O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,13,15,17-19H,8-12,14H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1
InChI Key:
MMYLCMINTKNPSR-BKCLIDBKSA-N
SMILES:
O=C1C=C[C@]2(C(=C1Sc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Properties
Complexity:
759
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
392.181g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
392.557g/mol
Monoisotopic Mass:
392.181g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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