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156699-35-3 | Androsta-3,5-diene-3-carboxylic acid, 17-(1-oxo-3-phenylpropyl)-, (17β)- (9CI)
CAS No: 156699-35-3 Catalog No: AG001OWC MDL No:
Product Description
Catalog Number:
AG001OWC
Chemical Name:
Androsta-3,5-diene-3-carboxylic acid, 17-(1-oxo-3-phenylpropyl)-, (17β)- (9CI)
CAS Number:
156699-35-3
Molecular Formula:
C29H36O3
Molecular Weight:
432.5943
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(3-phenylpropanoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
InChI:
InChI=1S/C29H36O3/c1-28-16-14-20(27(31)32)18-21(28)9-10-22-23-11-12-25(29(23,2)17-15-24(22)28)26(30)13-8-19-6-4-3-5-7-19/h3-7,9,18,22-25H,8,10-17H2,1-2H3,(H,31,32)/t22-,23-,24-,25+,28-,29-/m0/s1
InChI Key:
OOBGJJVLCJQQDT-NETBGATESA-N
SMILES:
O=C([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O)CCc1ccccc1
Properties
Complexity:
831
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
432.266g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
432.604g/mol
Monoisotopic Mass:
432.266g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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