Sodium glycocholate hydrate

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Catalog Number
ACM338950815
Product Name
Sodium glycocholate hydrate
Structure
Structure
CAS
338950-81-5
Category
Main Products
Synonyms
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide sodium salt
IUPAC Name
sodium;2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetate;hydrate
Molecular Weight
487.60 (anhydrous basis)
Molecular Formula
C26H42NO6Na·xH₂O
Canonical SMILES
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
InChI
InChI=1S/C26H43NO6.Na.H₂O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1
InChI Key
YWROUPFMHKARON-UHFFFAOYSA-M
Melting Point
210-215 °C (subl.) (lit.)
Complexity
766
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
0
EC Number
212-730-9
Exact Mass
505.30154702
Formal Charge
0
Heavy Atom Count
35
Hydrogen Bond Acceptor Count
7
Hydrogen Bond Donor Count
5
Isomeric SMILES
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
MDL Number
MFCD09037360
Monoisotopic Mass
505.30154702
Rotatable Bond Count
6
Topological Polar Surface Area
131 Ų
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