Sodium Deoxycholate
sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate
Molecular Identity
Sodium Deoxycholate
sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate
PubChem CID: 23668196
Sodium deoxycholate is a bile acid salt. It contains a deoxycholate.
2D Structure
Properties
C24H39NaO4
Molecular Formula
414.60
Molecular Weight
g/mol
414.2746
Exact Mass
Da
80.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
612
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]Isomeric SMILES
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]Synonyms(20)
Sodium deoxycholate302-95-4Deoxycholic acid sodium saltSodium desoxycholateDeoxycholate sodiumDesoxycholate sodiumSodium 7-deoxycholateNa-DesoxycholatNa-Desoxycholat [German]CCRIS 655DTXSID5033389EINECS 206-132-7UNII-436LS6U35YDihydroxy 3-12 cholanate de Na [French]ATX 101
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Sodium Deoxycholate
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