Molecule ID: 57339223

IUPAC Name: [(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate

Description: The molecule is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an ergot alkaloid and an acetate ester. It is a conjugate base of a fumigaclavine C(1+). It derives from a hydride of an ergoline.

SMILES: C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@@H](C)CN1C

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

InChI: InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 45.3 Ų
- LogP: 4.7