Basic information
- Standard SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C- InChIKey
BXYNEYPWFPXGOD-SNCGOSNLSA-N- Molecular formula
- C46H76O4
- Average molar mass
- 693.1 g/mol
- Monoisotopic mass
- 692.57436091
Overview
(Z)-9-Hexadecenoic acid 28-hydroxy-11-oxooleana-12-ene-3beta-yl ester has been reported in Tagetes erecta with data available.
Names & identifiers
- Preferred name
- [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (Z)-hexadec-9-enoate
- IUPAC
- [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (Z)-hexadec-9-enoate
Database identifiers
- Nikkaji
- J2.022.888A
Properties
Computed structural properties
- XLogP
- 13.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 16
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,260
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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