Molecule ID: 24755350

IUPAC Name: (4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-propan-2-ylidene-3,5,6,7,12a,12b-hexahydro-2H-naphtho[1,2-b]chromene-9,11-dicarbaldehyde

Description: The molecule is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.

SMILES: C=C1CCC(=C(C)C)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@@]3(C)CC[C@@]12O

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

InChI: InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 5.2