Estra-1,3,5(10)-triene-3,17-diol, 4-methoxy-, diacetate, (17beta)-

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Basic information

CAS: 144082-85-9
Standard SMILES: COc1c(OC(C)=O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIKey: ZMQRFFYIFZWFRE-RHDNAEHESA-N
Molecular formula: C23H30O5
Average molar mass: 386.5 g/mol
Monoisotopic mass: 386.20932405

Names & identifiers

Preferred name: Estra-1,3,5(10)-triene-3,17-diol, 4-methoxy-, diacetate, (17beta)-
IUPAC: [(8R,9S,13S,14S,17S)-3-acetyloxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

Names & synonyms

144082-85-9Estra-1,3,5(10)-triene-3,17-diol, 4-methoxy-, diacetate, (17beta)-DTXSID909322054-Methoxyestra-1,3,5(10)-triene-3,17-diyl diacetate4-Methoxy-17beta-estra-1,3,5(10)-triene-3,17-diyl diacetate

Database identifiers

CAS: 144082-85-9
PubChem CID: 177809
DTXSID: DTXSID90932205

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 618

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Compound notes

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