Molecule ID: 441730

IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description: The molecule is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24

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

InChI: InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 1.9