Molecule ID: 44576011

IUPAC Name: [(1S,4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl hexadecanoate

Description: The molecule is a tetracyclic diterpenoid that is 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 tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.

SMILES: CCCCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCC)[C@H]2C1(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][=C][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/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36-37H2,1-9H3/t40-,41?,43+,46-,47-,49+,52+,53+,54+/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 14.5