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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H49NO6S
Molecular Weight 527.757
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TAURO-OBETICHOLIC ACID

SMILES

CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14

InChI

InChIKey=JEZXQTZLWHAKAC-NQGMLVFVSA-N
InChI=1S/C28H49NO6S/c1-5-19-23-16-18(30)10-12-28(23,4)22-11-13-27(3)20(7-8-21(27)25(22)26(19)32)17(2)6-9-24(31)29-14-15-36(33,34)35/h17-23,25-26,30,32H,5-16H2,1-4H3,(H,29,31)(H,33,34,35)/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H49NO6S
Molecular Weight 527.757
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
T5IG4XE90K
Record Status Validated (UNII)
Record Version