Estrone methyl ether, (-)-

HCID 736281

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Basic information

CAS: 14088-31-4
Standard SMILES: COc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]21
InChIKey: BCWWDWHFBMPLFQ-IMBTUZDBSA-N
Molecular formula: C19H24O2
Average molar mass: 284.4 g/mol
Monoisotopic mass: 284.17763

Names & identifiers

Preferred name: Estrone methyl ether, (-)-
IUPAC: (8S,9R,13R,14R)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Names & synonyms

Estrone methyl ether, (-)-UNII-6Z8413CNH16Z8413CNH114088-31-4Estra-1,3,5(10)-trien-17-one, 3-methoxy-, (8alpha,9beta,13alpha,14beta)-ESTRA-1,3,5(10)-TRIEN-17-ONE, 3-METHOXY-, (8.ALPHA.,9.BETA.,13.ALPHA.,14.BETA.)-RefChem:200822(-)-estrone methyl etherQ27265763

Database identifiers

CAS: 14088-31-4
PubChem CID: 736281
UNII: 6Z8413CNH1
Nikkaji: J2.968.015I

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 431

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