Edifolone
Basic information
- CAS
90733-40-7- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43CCN)OCCO5)[C@@H]1CCC21OCCO1- InChIKey
HWXXPLRSBHPGSF-KNOXWWKRSA-N- Molecular formula
- C24H37NO4
- Average molar mass
- 403.6 g/mol
- Monoisotopic mass
- 403.27225866
Overview
Edifolone is a small molecule drug. Edifolone has a monoisotopic molecular weight of 403.27 Da.
Names & identifiers
- Preferred name
- Edifolone
- IUPAC
- 2-[(3'aS,3'bR,9'aS,9'bS,11'aS)-11'a-Methyl-2',3',3'a,3'b,4',6',8',9',9'b,10',11',11'a-dodecahydro-9'aH-dispiro[[1,3]dioxolane-2,1'-cyclopenta[a]phenanthrene-7',2''-[1,3]dioxolan]-9'a-yl]ethan-1-amine
- English name
- Edifolone
- Molecular formula
- C24H37NO4
- Molecular weight
- 403.56
Names & synonyms
EDIFOLONEEdifolone [INN]90733-40-7UNII-4XE0U1P5FJ4XE0U1P5FJedifolonaDTXSID4023824910-(2-AMINOETHYL)ESTR-5-ENE-3,17-DIONE, CYCLIC BIS(ETHYLENE ACETAL)ESTR-5-ENE-3,17-DIONE, 10-(2-AMINOETHYL)-, CYCLIC BIS(1,2-ETHANEDIYL ACETAL)edifolonumRefChem:136292DTXCID10160740
Show more names
10-(2-Aminoethyl)-3,3:17,17-bis(ethylenebisoxy)estr-5-ene
CHEMBL2111177SCHEMBL29388149Q272606362-[(3'aS,3'bR,9'aS,9'bS,11'aS)-11'a-Methyl-2',3',3'a,3'b,4',6',8',9',9'b,10',11',11'a-dodecahydro-9'aH-dispiro[[1,3]dioxolane-2,1'-cyclopenta[a]phenanthrene-7',2''-[1,3]dioxolan]-9'a-yl]ethan-1-amine
Database identifiers
- CAS
90733-40-7- PubChem CID
- 68612
- DTXSID
DTXSID40238249- ChEMBL
CHEMBL2111177- UNII
- 4XE0U1P5FJ
- Nikkaji
- J33.105H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 695
Physicochemical properties
- Boiling point
- 533.685 · 533.685±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.208 · 1.208±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.504 · 10.504±0.10(predicted)
- FDA UNII
- 4 XE0U1P5FJ · 4XE0U1P5FJ
Chemistry & industry
Applications
UsesCardiac depressant (anti-arrhythmic).
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Related reactions
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Compound notes
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