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130993-62-3 | Androst-8-en-19-oic acid, 14-hydroxy-1,7,17-trioxo-, methyl ester, (5β,13α)-(±)- (9CI)
CAS No: 130993-62-3 Catalog No: AG000V8J MDL No:
Product Description
Catalog Number:
AG000V8J
Chemical Name:
Androst-8-en-19-oic acid, 14-hydroxy-1,7,17-trioxo-, methyl ester, (5β,13α)-(±)- (9CI)
CAS Number:
130993-62-3
Molecular Formula:
C20H24O6
Molecular Weight:
360.4010
IUPAC Name:
methyl (5S,10R,13R,14S)-14-hydroxy-13-methyl-1,7,17-trioxo-3,4,5,6,11,12,15,16-octahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
InChI:
InChI=1S/C20H24O6/c1-18-8-6-12-16(19(18,25)9-7-14(18)22)13(21)10-11-4-3-5-15(23)20(11,12)17(24)26-2/h11,25H,3-10H2,1-2H3/t11-,18-,19+,20+/m0/s1
InChI Key:
GYYNKXHCVKWBDR-YRZPBDNOSA-N
SMILES:
COC(=O)[C@@]12[C@@H](CCCC1=O)CC(=O)C1=C2CC[C@@]2([C@@]1(O)CCC2=O)C
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
360.157g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.406g/mol
Monoisotopic Mass:
360.157g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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