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16265-24-0 | Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5α,7α,12α)-
CAS No: 16265-24-0 Catalog No: AG001TA8 MDL No:
Product Description
Catalog Number:
AG001TA8
Chemical Name:
Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5α,7α,12α)-
CAS Number:
16265-24-0
Molecular Formula:
C24H38O5
Molecular Weight:
406.5555
IUPAC Name:
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI:
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI Key:
OEKUSRBIIZNLHZ-DXTOHYNYSA-N
SMILES:
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2)C
Properties
Complexity:
676
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
406.272g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
406.563g/mol
Monoisotopic Mass:
406.272g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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