Amx0035
sodium;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]ethanesulfonic acid;4-phenylbutanoate
Molecular Identity
Amx0035
sodium;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]ethanesulfonic acid;4-phenylbutanoate
PubChem CID: 129316491
2D Structure
Properties
C36H56NNaO8S
Molecular Formula
685.90
Molecular Weight
g/mol
685.3624
Exact Mass
Da
172
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
1000
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]Isomeric SMILES
SMILES: C[C@H](CCC(=O)NCCS(=O)(=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.C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]Synonyms(6)
AMX0035RefChem:915776SCHEMBL29504511AMX-0035Sodium phenylbutyrate / tauroursodeoxycholic acidS900007750
Data from PubChem (NCBI)
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