TPCN02670
Name | 3-Pyridinecarboxylic acid, (2S,3S,3aR,4R,4aR,5R,8S,8aR,9R,10R,10aR,12S)-4,10a-bis(acetyloxy)-5-(benzoyloxy)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-12-hydroxy-2,9-dimethyl-8-(1-methylethenyl)-3-(1-oxopropoxy)-1H-9,4a-(epoxymethano)benz[f]azulen-10-yl ester |
Molecular Formula | C40H45NO12 |
Molecular Weight | 731.80 |
CAS Registry Number | 213920-14-0 |
SMILES | C=C(C)C1C=CC(OC(=O)c2ccccc2)C23C(O)OC(C)(C(OC(=O)c4cccnc4)C4(OC(C)=O)CC(C)C(OC(=O)CC)C4C2OC(C)=O)C13 |
Classify | Diterpenoids |
Content
Family | Species | Part | Content (%) | Reference | DOI |
---|---|---|---|---|---|
Euphorbiaceae | Euphorbia seguieriana | Whole plants | 0.000414% | J Nat Prod 61, 1198-1201 (1998). | 10.1021/np970559l |
Properties
HBA | 13 | HBD | 1 |
HeavyAtoms | 53 | AlogP | 4.53 |
TPSA | 173.85 | RotatableBonds | 9 |
FractionCSP3 | 0.50 | Rings | 6 |
AromaticRings | 2 | AliphaticRings | 4 |