Molecule ID: 139291706

IUPAC Name: (2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

Description: The molecule is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I.

SMILES: CC[C@@H](CO)[C@@H]1[C@](C)(C(=O)CCO)[C@H]2[C@H](C)C[C@@](C)(O)C[C@@H]2C(=O)[C@@]1(C)O

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

InChI: InChI=1S/C21H36O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 0.5