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88446-87-1 | Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-N-methyl-
CAS No: 88446-87-1 Catalog No: AG004HBI MDL No:
Product Description
Catalog Number:
AG004HBI
Chemical Name:
Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-N-methyl-
CAS Number:
88446-87-1
Molecular Formula:
C27H45NO5
Molecular Weight:
463.6499
IUPAC Name:
2-[[(4R)-4-[(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]pentanoyl]-methylamino]acetic acid
InChI:
InChI=1S/C27H45NO5/c1-16(5-8-23(31)28(4)15-24(32)33)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1
InChI Key:
YZYBIGOLMMAZFK-IMLYGNJHSA-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](CCC(=O)N(CC(=O)O)C)C)C)O)C
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
463.33g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
463.659g/mol
Monoisotopic Mass:
463.33g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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