Molecule ID: 11664040

IUPAC Name: [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate

Description: The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a pyridine alkaloid, an acetate ester, an organic heterotetracyclic compound and an oxaspiro compound.

SMILES: CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@]3(C)C(C)=CCC[C@@H]3[C@@]12C

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

InChI: InChI=1S/C30H37NO9/c1-17-9-7-11-21-27(17,4)24(39-26(35)20-10-8-12-31-15-20)25(38-19(3)33)29(6)28(21,5)22(37-18(2)32)13-30(40-29)14-23(34)36-16-30/h8-10,12,15,21-22,24-25H,7,11,13-14,16H2,1-6H3/t21-,22-,24-,25-,27-,28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 3.0