Etamestrol

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Basic information

CAS: 73764-72-4
Standard SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)Cc4cc(OC(=O)c5ccccc5)cc(OC(=O)c5ccccc5)c4[C@H]3CC[C@@]21C
InChIKey: FMEKKTLRKMEQKJ-RCJJHWPHSA-N
Molecular formula: C35H34O5
Average molar mass: 534.6 g/mol
Monoisotopic mass: 534.24062418

Names & identifiers

Preferred name: Etamestrol
IUPAC: [(7R,8S,9S,13S,14S,17R)-1-benzoyloxy-17-ethynyl-17-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
English name: Etamestrol
Molecular formula: C35H34O5
Molecular weight: 534.64

Names & synonyms

EtamestrolEptamestrol73764-72-4Etamestrol [INN]UNII-VM88TV4OS5VM88TV4OS57alpha-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yne-1,3,17-triol 1,3-dibenzoate7.ALPHA.-METHYL-19-NOR-17.ALPHA.-PREGNA-1,3,5(10)-TRIEN-20-YNE-1,3,17-TRIOL 1,3-DIBENZOATERefChem:137984[(7R,8S,9S,13S,14S,17R)-1-benzoyloxy-17-ethynyl-17-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoateorb1740705SCHEMBL2109566

Show more names

(17R)-7α-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-1,3,17-triol 1,3-dibenzoate19-Norpregna-1,3,5(10)-trien-20-yne-1,3,17-triol, 7-methyl-, 1,3-dibenzoate, (7α,17α)-

CHEMBL2106046DTXSID70994669T68775Q272918947alpha-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-20yne-1,3,17-triol 1,3-dibenzoate.17-Hydroxy-7-methyl-7alpha,17alpha-19-norpregna-1,3,5(10)-trien-20-yne-1,3-diyl dibenzoate

Database identifiers

CAS: 73764-72-4
PubChem CID: 208935
DTXSID: DTXSID70994669
ChEMBL: CHEMBL2106046
UNII: VM88TV4OS5
Nikkaji: J33.084A

Properties

Computed structural properties

XLogP: 7.2
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 40
Formal charge: 0
Complexity: 1,000

Physicochemical properties

Boiling point: 682.7 · 682.7±55.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
pka: 13.09 · 13.09±0.60(Predicted)
FDA UNII: 88 TV4OS5 · VM88TV4OS5

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Compound notes

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