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102043-85-6 | Cholane-24-carboxylic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12α)- (9CI)
CAS No: 102043-85-6 Catalog No: AG0006G3 MDL No:
Product Description
Catalog Number:
AG0006G3
Chemical Name:
Cholane-24-carboxylic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12α)- (9CI)
CAS Number:
102043-85-6
Molecular Formula:
C25H42O5
Molecular Weight:
422.5980
IUPAC Name:
5-(3,7,12-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)hexanoic acid
InChI:
InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)
InChI Key:
XOUBHVKCXRSUEN-UHFFFAOYSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(=O)O)C)C)O)C
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.303g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
422.606g/mol
Monoisotopic Mass:
422.303g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
11
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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