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18069-51-7 | Cholan-24-oic acid, 3-hydroxy-12-oxo-, methyl ester, (3β,5β)-
CAS No: 18069-51-7 Catalog No: AG00228S MDL No:
Product Description
Catalog Number:
AG00228S
Chemical Name:
Cholan-24-oic acid, 3-hydroxy-12-oxo-, methyl ester, (3β,5β)-
CAS Number:
18069-51-7
Molecular Formula:
C25H40O4
Molecular Weight:
404.5827
IUPAC Name:
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
InChI:
InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,24+,25-/m1/s1
InChI Key:
BNXKKGNFJUFIND-XHPWGDQZSA-N
SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C
NSC Number:
81200
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
404.293g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.591g/mol
Monoisotopic Mass:
404.293g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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