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15074-01-8 | Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3α,5α)-
CAS No: 15074-01-8 Catalog No: AG001MTX MDL No:
Product Description
Catalog Number:
AG001MTX
Chemical Name:
Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3α,5α)-
CAS Number:
15074-01-8
Molecular Formula:
C25H42O3
Molecular Weight:
390.5992
IUPAC Name:
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
InChI:
InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,24+,25-/m1/s1
InChI Key:
YXZVCZUDUJEPPK-IZZHPKMPSA-N
SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C
NSC Number:
18157
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
390.313g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.608g/mol
Monoisotopic Mass:
390.313g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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