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Chemical structure of Abiraterone metabolite 1

GC35219

Abiraterone metabolite 1

Also known as (3S,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Abiraterone metabolite 1 is a 5β-reduced metabolite of abiraterone· Abiraterone, a steroidal drug, inhibits CYP17A1, blocks androgen synthesis and prolongs survival in prostate cancer

ChemicalCAS1940176-03-3MW351.52FormulaC24H33NO
CAS number
1940176-03-3
Molecular weight
351.52
Formula
C24H33NO
Solubility
DMSO： ≥ 25 mg/mL (71·12 mM)
InChIKey
UNJQRCXVHBZVTM-JSIIKIRASA-N
Catalogue number
GC35219
Brand
GLPBIO
Computed properties PubChem CID 122638979 · XLogP 5.4 · TPSA 33.1 Ų · H-bond donors 1
XLogP
5.4
TPSA
33.1 Ų
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
26

SMILES C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O

Computed descriptors from PubChem (CID 122638979), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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