Molecule ID: 44576012

IUPAC Name: [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-(2,3-dimethylbutanoyloxy)-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl hexadecanoate

Description: The molecule is a tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a fatty acid ester, a tetracyclic diterpenoid and a dodecanoate ester. It derives from a 2,3-dimethylbutyric acid, an ingenol, a dodecanoic acid and a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@]12O[C@@H]1[C@@H]1C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@@H]2O)[C@H](C)C[C@]2(OC(=O)CCCCCCCCCCC)[C@H]1C2(C)C

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@][O][C@@H1][Ring1][Ring1][C@@H1][C][=Branch1][C][=O][C@][Branch2][Ring2][C][C][=C][Branch1][C][C][C@H1][Branch1][#C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C@][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Ring2][Ring2][#Branch1][C][Ring1][P][Branch1][C][C][C]

InChI: InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3/t39-,40?,43+,44-,46+,47-,49-,51+,52-,53+,54-/m1/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 14.1