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78962-23-9 | Pregna-1,4-diene-20-carboxylicacid, 12-hydroxy-3-oxo-, (12b,20S)- (9CI)
CAS No: 78962-23-9 Catalog No: AG0054JP MDL No:
Product Description
Catalog Number:
AG0054JP
Chemical Name:
Pregna-1,4-diene-20-carboxylicacid, 12-hydroxy-3-oxo-, (12b,20S)- (9CI)
CAS Number:
78962-23-9
Molecular Formula:
C22H30O4
Molecular Weight:
358.4712
IUPAC Name:
(2S)-2-[(8R,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
InChI:
InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19+,21-,22+/m0/s1
InChI Key:
GOJFQAWHNZEBKB-OICSVGKFSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)O)C)C)C
Properties
Complexity:
707
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
358.214g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
358.478g/mol
Monoisotopic Mass:
358.214g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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