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Chemical structure of Obeticholic acid-d5

GC70528

Obeticholic acid-d5

Also known as (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-6-(1,1,2,2,2-pentadeuterioethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Obeticholic acid-d5 is the deuterium labeled Obeticholic acid

ChemicalCAS1992000-80-2MW425.66FormulaC26H39D5O4
CAS number
1992000-80-2
Molecular weight
425.66
Formula
C26H39D5O4
InChIKey
ZXERDUOLZKYMJM-QFCIBDECSA-N
Catalogue number
GC70528
Brand
GLPBIO
Computed properties PubChem CID 129893314 · XLogP 5.7 · TPSA 77.8 Ų · H-bond donors 3
XLogP
5.7
TPSA
77.8 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
30

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

Computed descriptors from PubChem (CID 129893314), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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