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Structure

Glycoursodeoxycholic acid

CAS
64480-66-6
Catalog Number
ACM64480666
Category
Other Products
Molecular Weight
449.62
Molecular Formula
C26H43NO5

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Specification

Synonyms
GUDCA; N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycine
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]amino]acetic acid
InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChI Key
GHCZAUBVMUEKKP-XROMFQGDSA-N
Melting Point
232-235 °C
Appearance
Off-white solid
Complexity
727
Exact Mass
449.31412347
Formal Charge
0
Heavy Atom Count
32
Hydrogen Bond Acceptor Count
5
Hydrogen Bond Donor Count
4
Isomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
MDL Number
MFCD00137427
Monoisotopic Mass
449.31412347
Rotatable Bond Count
6
Topological Polar Surface Area
107 Ų
XLogP3-AA
4.3
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