Basic information
- CAS
36895-12-2- Standard SMILES
CC(C)[C@H]1OC(=O)C=C2C13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@@H](O)CC[C@@]2(C)[C@@H]13- InChIKey
JOTPYRMNAYGVBN-TYQYQVCMSA-N- Molecular formula
- C19H24O6
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.15728848
Overview
Nagilactone E has been reported in Nageia nagi and Retrophyllum rospigliosii with data available.
Names & identifiers
- Preferred name
- Nagilactone E
- IUPAC
- (1S,2R,5R,10S,13S,14R,17R)-13-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
Names & synonyms
Nagilactone ENSC 245351Podolactone B, 1,2-deepoxy-15,16-dideoxy-36895-12-2RefChem:164429(1S,2R,5R,10S,13S,14R,17R)-13-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo(8.6.1.02,4.04,9.014,17)heptadec-8-ene-7,15-dione(1S,2R,5R,10S,13S,14R,17R)-13-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dioneCHEMBL519090SCHEMBL30496589
Database identifiers
- CAS
36895-12-2- PubChem CID
- 72504
- ChEMBL
CHEMBL519090
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 727
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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