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102044-28-0 | Cholane-24-carboxylic acid, 3,7-dihydroxy-, (3α,5β,7β)- (9CI)
CAS No: 102044-28-0 Catalog No: AG0006G2 MDL No:
Product Description
Catalog Number:
AG0006G2
Chemical Name:
Cholane-24-carboxylic acid, 3,7-dihydroxy-, (3α,5β,7β)- (9CI)
CAS Number:
102044-28-0
Molecular Formula:
C25H42O4
Molecular Weight:
406.5986
IUPAC Name:
(5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChI Key:
ZKKGBMOMGYRROF-ZQMFMVRBSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(=O)O)C)C)O)C
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
406.308g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
406.607g/mol
Monoisotopic Mass:
406.308g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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