TPCN02402

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)-1H-9,4a-(epoxymethano)benz[f]azulene-3,10-diyl ester
Molecular Formula C43H44N2O12
Molecular Weight 780.83
CAS Registry Number 213920-08-2
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)c5cccnc5)C4C2OC(C)=O)C13
Classify Diterpenoids
Content
Family Species Part Content (%) Reference DOI
Euphorbiaceae Euphorbia seguieriana Whole plants 0.001655% J Nat Prod 61, 1198-1201 (1998). 10.1021/np970559l
Properties
HBA 14 HBD 1
HeavyAtoms 57 AlogP 4.83
TPSA 186.74 RotatableBonds 9
FractionCSP3 0.42 Rings 7
AromaticRings 3 AliphaticRings 4