Molecule ID: 105137

IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Description: The molecule is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.

SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(N=C(O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12

SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@@][Branch1][C][C][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring2][Ring2][Ring2][Ring1][N]

InChI: InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 1.8