Molecule ID: 9916153

IUPAC Name: [(1R,3R,4R,7R,8R,10Z,12R,14R,16S,17S,18R)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl] 3-hydroxy-3,5-dimethylheptanoate

Description: The molecule is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound.

SMILES: C=C1[C@@H]2C[C@@H]3[C@H](C(C)C)[C@@H](OC(=O)CC(C)(O)CC(C)CC)C[C@@]3(C)C[C@H]2/C(C)=C\C[C@@H]2[C@@H](C)OC(=O)[C@H](O)[C@]12O

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

InChI: InChI=1S/C34H54O7/c1-10-19(4)14-33(9,38)17-28(35)41-27-16-32(8)15-24-20(5)11-12-25-22(7)40-31(37)30(36)34(25,39)21(6)23(24)13-26(32)29(27)18(2)3/h11,18-19,22-27,29-30,36,38-39H,6,10,12-17H2,1-5,7-9H3/b20-11-/t19?,22-,23+,24+,25-,26-,27+,29+,30+,32-,33?,34+/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 5.5