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24404-83-9 | GLYCOLITHOCHOLIC ACID, SODIUM SALT
CAS No: 24404-83-9 Catalog No: AG00BERG MDL No:MFCD00036744
Product Description
Catalog Number:
AG00BERG
Chemical Name:
GLYCOLITHOCHOLIC ACID, SODIUM SALT
CAS Number:
24404-83-9
Molecular Formula:
C26H42NNaO4
Molecular Weight:
455.6057
MDL Number:
MFCD00036744
IUPAC Name:
sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]amino]acetate
InChI:
InChI=1S/C26H43NO4.Na/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3;/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-;/m1./s1
InChI Key:
LQKBJAKZKFBLIB-LGURPPGFSA-M
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)C.[Na+]
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
455.301g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
455.615g/mol
Monoisotopic Mass:
455.301g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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