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21066-18-2 | Cholan-24-oic acid, 3,6,12-trihydroxy-, (3α,5β,6α,12α)-
CAS No: 21066-18-2 Catalog No: AG002KWX MDL No:
Product Description
Catalog Number:
AG002KWX
Chemical Name:
Cholan-24-oic acid, 3,6,12-trihydroxy-, (3α,5β,6α,12α)-
CAS Number:
21066-18-2
Molecular Formula:
C24H40O5
Molecular Weight:
408.5714
IUPAC Name:
(4R)-4-[(3R,5R,6S,8R,9S,10R,12S,13R,14S,17R)-3,6,12-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(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1
InChI Key:
GCAHOAMXTYBLNZ-XUPDPMAXSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)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:
3.6
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