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