Molecule ID: 5281363

IUPAC Name: [(1R,2R,6S,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E,6E)-deca-2,4,6-trienoate

Description: The molecule is a phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively.

SMILES: CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C

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

InChI: InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 4.2