Molecule ID: 5281387

IUPAC Name: (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde

Description: The molecule is a sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18. It is an oxaspiro compound, an enal, a cyclic ketone, a tertiary alcohol and a sesterterpenoid. It derives from a hydride of an ophiobolane.

SMILES: CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\C[C@H]32)O1

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

InChI: InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 3.5