Molecule ID: 441711

IUPAC Name: [(1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Description: The molecule is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a pyrrolidinone, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, an ether, a tertiary alcohol, a tertiary amino compound and a benzoate ester. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2=O

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

InChI: InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 0.3