Molecule ID: 442070

IUPAC Name: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

Description: The molecule is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane.

SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C

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

InChI: InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: -0.8