Basic information
- CAS
90052-70-3- Standard SMILES
CCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(=O)CC)[C@]12C- InChIKey
CVHADPUAYKPFQI-ASKWGVSQSA-N- Molecular formula
- C31H46O10
- Average molar mass
- 578.7 g/mol
- Monoisotopic mass
- 578.30909766
Names & identifiers
- Preferred name
- Cavernulin
- IUPAC
- [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
Names & synonyms
Cavernulin90052-70-3
Database identifiers
- CAS
90052-70-3- PubChem CID
- 6442971
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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