CAS 96301-34-7 Atamestane (HCID 57050)

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Basic information

CAS: 96301-34-7
Standard SMILES: CC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIKey: PEPMWUSGRKINHX-TXTPUJOMSA-N
Molecular formula: C20H26O2
Average molar mass: 298.4 g/mol
Monoisotopic mass: 298.19328007

Overview

Atamestane has been used in trials studying the treatment of Breast Cancer, Breast Neoplasms, and Neoplasms, Hormone-Dependent.

Names & identifiers

Preferred name: Atamestane
IUPAC: (8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
English name: atamestane
Molecular formula: C20H26O2
Molecular weight: 298.42

Names & synonyms

ATAMESTANE96301-34-7AtamestanoAtamestanum1-Methylandrosta-1,4-diene-3,17-dioneSH-489Androsta-1,4-diene-3,17-dione, 1-methyl-62GA3K28B61-methyl-1,4-androstadiene-3,17-dioneDTXSID30869268SH489RefChem:115401

Show more names

Aconitine Impurity 3Norgestrel Impurity 2(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione

DTXCID901519069(1S,2S,10R,11S,15S)-2,3,15-trimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-diene-5,14-dioneAtamestane [INN]Atamestanum [Latin]Atamestano [Spanish]CCRIS 6528UNII-62GA3K28B6(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

Database identifiers

CAS: 96301-34-7
PubChem CID: 57050
DTXSID: DTXSID30869268
ChEMBL: CHEMBL2105987
UNII

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 626

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 165 · 165-167 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
Boiling point: 443 · 443.0±45.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
FDA UNII: 62 GA3K28B6 · 62GA3K28B6
EPA Substance Registry System: 1 · 1-Methylandrosta-1,4-diene-3,17-dione (96301-34-7)

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.