Millisorin B
Basic information
- CAS
72229-34-6- Standard SMILES
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(/C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12- InChIKey
KCUQHLKAVMLGGV-LZYLOZORSA-N- Molecular formula
- C20H26O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.17293854
Overview
oxyline has been reported in Helianthus tuberosus with data available.
Names & identifiers
- Preferred name
- Millisorin B
- IUPAC
- [(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Names & synonyms
Millisorin BRefChem:15890972229-34-6[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylateOxiranecarboxylic acid, 2,3-dimethyl-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(2R*,3R*),6E,8S*,10E,11aR*))-
Database identifiers
- CAS
72229-34-6- PubChem CID
- 6440451
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 705
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Compound notes
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