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129012-50-6 | Cholan-24-oic acid, 3,4,12-trihydroxy-, (3α,4β,5β,12α)- (9CI)
CAS No: 129012-50-6 Catalog No: AG000YS0 MDL No:
Product Description
Catalog Number:
AG000YS0
Chemical Name:
Cholan-24-oic acid, 3,4,12-trihydroxy-, (3α,4β,5β,12α)- (9CI)
CAS Number:
129012-50-6
Molecular Formula:
C24H40O5
Molecular Weight:
408.5714
IUPAC Name:
(4R)-4-[(3R,4R,5S,8R,9S,10R,12S,13R,14S,17R)-3,4,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI:
InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1
InChI Key:
FRYVQXCDSBCDAU-AKDOOQIZSA-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]2CC[C@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)C
Properties
Complexity:
637
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
408.288g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
408.579g/mol
Monoisotopic Mass:
408.288g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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