Molecule ID: 11751458

IUPAC Name: 2-[[(1S,2S,5S,6S,7R,10R,11S)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

Description: The molecule is a diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diterpenoid, a meroterpenoid, a gamma-lactone, an enol ether, a tertiary alcohol and a member of p-quinones.

SMILES: COC1=CC(=O)C=C(C[C@H]2[C@]3(C)CC[C@@H]4[C@]5(CCC[C@]4(C)C(=O)OC5)[C@H]3CC[C@]2(C)O)C1=O

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

InChI: InChI=1S/C27H36O6/c1-24-10-6-20-25(2)8-5-9-27(20,15-33-23(25)30)19(24)7-11-26(3,31)21(24)13-16-12-17(28)14-18(32-4)22(16)29/h12,14,19-21,31H,5-11,13,15H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 4.0