TPCN02239
| Name | 3-Pyridinecarboxylic acid, (2S,3S,3aR,4R,4aR,5R,8S,8aR,9R,10R,10aR,12S)-4,10a-bis(acetyloxy)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-12-hydroxy-2,9-dimethyl-8-(1-methylethenyl)-5-(2-methyl-1-oxopropoxy)-1H-9,4a-(epoxymethano)benz[f]azulene-3,10-diyl ester |
| Molecular Formula | C40H46N2O12 |
| Molecular Weight | 746.81 |
| CAS Registry Number | 213920-06-0 |
| SMILES | C=C(C)C1C=CC(OC(=O)C(C)C)C23C(O)OC(C)(C(OC(=O)c4cccnc4)C4(OC(C)=O)CC(C)C(OC(=O)c5cccnc5)C4C2OC(C)=O)C13 |
| Classify | Diterpenoids |
Content
| Family | Species | Part | Content (%) | Reference | DOI |
|---|---|---|---|---|---|
| Euphorbiaceae | Euphorbia seguieriana | Whole plants | 0.005517% | J Nat Prod 61, 1198-1201 (1998). | 10.1021/np970559l |
Properties
| HBA | 14 | HBD | 1 |
| HeavyAtoms | 54 | AlogP | 4.17 |
| TPSA | 186.74 | RotatableBonds | 9 |
| FractionCSP3 | 0.53 | Rings | 6 |
| AromaticRings | 2 | AliphaticRings | 4 |