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156158-91-7 | Pregn-8-ene-20-carboxylic acid, 4,4,14-trimethyl-3-oxo-, (5α,20S)- (9CI)
CAS No: 156158-91-7 Catalog No: AG001OJH MDL No:
Product Description
Catalog Number:
AG001OJH
Chemical Name:
Pregn-8-ene-20-carboxylic acid, 4,4,14-trimethyl-3-oxo-, (5α,20S)- (9CI)
CAS Number:
156158-91-7
Molecular Formula:
C25H38O3
Molecular Weight:
386.5674
IUPAC Name:
(2S)-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
InChI:
InChI=1S/C25H38O3/c1-15(21(27)28)16-9-13-25(6)18-7-8-19-22(2,3)20(26)11-12-23(19,4)17(18)10-14-24(16,25)5/h15-16,19H,7-14H2,1-6H3,(H,27,28)/t15-,16+,19-,23+,24+,25-/m0/s1
InChI Key:
UECXJQGVBNBOBM-BHKNHISJSA-N
SMILES:
OC(=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
Properties
Complexity:
762
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
386.282g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.576g/mol
Monoisotopic Mass:
386.282g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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