Molecule ID: 9548612

IUPAC Name: [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

Description: The molecule is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a phytotoxin, an antihypertensive agent, a metabolite and a neuromuscular agent. It is a tetracyclic diterpenoid, a pentol, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a hydride of a grayanotoxane.

SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O

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

InChI: InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 0.8