Molecule ID: 70697915

IUPAC Name: (1S,2S,17R,19R)-12-hydroxy-17-methoxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Description: The molecule is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols and a polycyclic cage. It derives from a morellin.

SMILES: CO[C@@]12C=C3C(=O)c4c(O)c5c(c(CC=C(C)C)c4O[C@@]34[C@@H](C1)C(C)(C)O[C@@]4(CC=C(C)C)C2=O)OC(C)(C)C=C5

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

InChI: InChI=1S/C34H40O7/c1-18(2)10-11-21-27-20(13-14-30(5,6)39-27)25(35)24-26(36)22-16-32(38-9)17-23-31(7,8)41-33(29(32)37,15-12-19(3)4)34(22,23)40-28(21)24/h10,12-14,16,23,35H,11,15,17H2,1-9H3/t23-,32-,33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 91.3 Ų
- LogP: 6.5