516-50-7
TAURODEOXYCHOLIC ACID
NameTAURODEOXYCHOLIC ACID
1Identification
【Name】
TAURODEOXYCHOLIC ACID
【CAS】
【MDL】
MFCD00152175
【English Synonyms】
2-[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]PENTANOYLAMINO]ETHANESULFONIC ACID
【Formula】
C26 H45 N O6 S
【MolWeight】
499.708
【Inchi】
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
【InChIKey】
InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N
【SMILES】
C[C@H](CCC(=O)NCCS(=O)(=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
【MOL File】
TAURODEOXYCHOLIC ACI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:7
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
TAURODEOXYCHOLIC ACID.cml