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124729-57-3 | Cholan-24-oic acid, 7-ethyl-3,7-dihydroxy-, (3α,5β,7α)-
CAS No: 124729-57-3 Catalog No: AG000MO6 MDL No:
Product Description
Catalog Number:
AG000MO6
Chemical Name:
Cholan-24-oic acid, 7-ethyl-3,7-dihydroxy-, (3α,5β,7α)-
CAS Number:
124729-57-3
Molecular Formula:
C26H44O4
Molecular Weight:
420.6252
IUPAC Name:
4-(7-ethyl-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
InChI:
InChI=1S/C26H44O4/c1-5-26(30)15-17-14-18(27)10-12-24(17,3)21-11-13-25(4)19(7-8-20(25)23(21)26)16(2)6-9-22(28)29/h16-21,23,27,30H,5-15H2,1-4H3,(H,28,29)
InChI Key:
MQLOTQXSYYOCHY-UHFFFAOYSA-N
SMILES:
CC[C@]1(O)C[C@@H]2C[C@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCC(=O)O)C)C
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.324g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
420.634g/mol
Monoisotopic Mass:
420.324g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
10
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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