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2097-89-4 | Cholan-24-oic acid, 3,7,12-tris(formyloxy)-, (3α,5β,7α,12α)-
CAS No: 2097-89-4 Catalog No: AG002KDX MDL No:MFCD26961051
Product Description
Catalog Number:
AG002KDX
Chemical Name:
Cholan-24-oic acid, 3,7,12-tris(formyloxy)-, (3α,5β,7α,12α)-
CAS Number:
2097-89-4
Molecular Formula:
C27H40O8
Molecular Weight:
492.6017
MDL Number:
MFCD26961051
IUPAC Name:
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-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/C27H40O8/c1-16(4-7-24(31)32)19-5-6-20-25-21(12-23(35-15-30)27(19,20)3)26(2)9-8-18(33-13-28)10-17(26)11-22(25)34-14-29/h13-23,25H,4-12H2,1-3H3,(H,31,32)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChI Key:
OHJFKWAMNYLNEV-OCCHXLOTSA-N
SMILES:
O=CO[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](OC=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)OC=O)C
Properties
Complexity:
815
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
492.272g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
492.609g/mol
Monoisotopic Mass:
492.272g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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