Estradiol-3,4-quinone

HCID 67402

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Basic information

CAS: 144082-88-2
Standard SMILES: C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)C(=O)C(=O)C=C4
InChIKey: XVPUMLOTNZVTSL-ZHIYBZGJSA-N
Molecular formula: C18H22O3
Average molar mass: 286.4 g/mol
Monoisotopic mass: 286.15689456

Overview

structure in first source

Names & identifiers

Preferred name: Estradiol-3,4-quinone
IUPAC: (8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-dione

Names & synonyms

Estradiol-3,4-quinone144082-88-2E2-3,4-QRefChem:137926(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-dioneorb3173983SCHEMBL29654142DTXSID7093220817-Hydroxyestra-1,5(10)-diene-3,4-dioneC2235817beta-Hydroxyestra-1,5(10)-diene-3,4-dione

Database identifiers

CAS: 144082-88-2
PubChem CID: 67402
DTXSID: DTXSID70932208
Nikkaji: J528.647F

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 585

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