22,23-Epoxy-6-oxo-7-oxa-6(7a)-homo-5alpha-stigmastane-2alpha,3alpha-diyl dipropionate
Basic information
- CAS
162922-31-8- Standard SMILES
CCC(=O)O[C@H]1C[C@@H]2C(=O)OC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)[C@H]5O[C@@H]5C(CC)C(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1OC(=O)CC- InChIKey
FHOXQLTVOMNIOR-RTCPTDIYSA-N- Molecular formula
- C35H56O7
- Average molar mass
- 588.8 g/mol
- Monoisotopic mass
- 588.40260412
Names & identifiers
- Preferred name
- 22,23-Epoxy-6-oxo-7-oxa-6(7a)-homo-5alpha-stigmastane-2alpha,3alpha-diyl dipropionate
- IUPAC
- [(1S,2R,4R,5S,7S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2R,3R)-3-(2-methylpentan-3-yl)oxiran-2-yl]ethyl]-8-oxo-4-propanoyloxy-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] propanoate
- English name
- Epocholeone
- Molecular formula
- C35H56O7
- Molecular weight
- 588.82
Names & synonyms
DTXSID5016749022,23-epoxy-6-oxo-7-oxa-6(7a)-homo-5alpha-stigmastane-2alpha,3alpha-diyl dipropionate(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-7a,9a-Dimethyl-10-{(1S)-1-[(2R,3R)-3-(2-methylpentan-3-yl)oxiran-2-yl]ethyl}-3-oxohexadecahydro-1H-benzo[c]indeno[5,4-e]oxepine-5,6-diyl dipropanoateEpocholeonePubChem ID: 148391636H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S)-1-[(2R,3R)-3-[(1S)-1-ethyl-2-methylpropyl]oxiranyl]ethyl]hexadecahydro-10a,12a-dimethyl-8,9-bis(1-oxopropoxy)-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
Database identifiers
- CAS
162922-31-8- PubChem CID
- 44153277
- DTXSID
DTXSID50167490
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 642.9 · 642.9±55.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- form
- Solid
- color
- White to off-white
- InChIKey
- OMYBRZJKSPGJCV-ZKGGWWTQSA-N
- SMILES
- O1[C@@H]([C@@H]([C@@H]2[C@@H]([C@@H](CC)C(C)C)O2)C)C2[C@@]3(C)C([C@H](C)CC3)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)C2C2CC(=O)CC[C@]2([H])C1
- FDA UNII
- 8 D84QYK87K · 8D84QYK87K
Chemistry & industry
Applications
UsesEpocholeone is a growth regulator. Epocholeone can control fungal or physiological diseases of crops[1].
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Related reactions
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Compound notes
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