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102362-49-2 | Cholan-24-oic acid, 3,7,12-trihydroxy-7-methyl-, (3α,5β,7α,12α)-
CAS No: 102362-49-2 Catalog No: AG00079Z MDL No:
Product Description
Catalog Number:
AG00079Z
Chemical Name:
Cholan-24-oic acid, 3,7,12-trihydroxy-7-methyl-, (3α,5β,7α,12α)-
CAS Number:
102362-49-2
Molecular Formula:
C25H42O5
Molecular Weight:
422.5980
IUPAC Name:
(4R)-4-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI:
InChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17-,18+,19?,20+,22+,23+,24-,25-/m1/s1
InChI Key:
YSLVYCWXAPPBIQ-HQQQGJIFSA-N
SMILES:
OC1CC[C@]2(C(C1)CC([C@@H]1[C@@H]2CC(O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)(C)O)C
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
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:
4
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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