Ergostinine

(6aR)-N-[(1R,2S,4R,7S)-4-ethyl-2-hydroxy-7-methyl-5,8-dioxo-7-phenyl-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

Also Known As: Ergostinine|Ergotaman-3',6',8-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'alpha,8alpha)-|(6aR)-N-[(1R,2S,4R,7S)-4-ethyl-2-hydroxy-7-methyl-5,8-dioxo-7-phenyl-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|N-(2-Ethyl-10b-hydroxy-5-methyl-3,6-dioxo-5-phenyloctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-6-methyl-9,10-didehydroergoline-8-carboximidic acid|N-[(2R,5S,10aR,10bS)-2-Ethyl-10b-hydroxy-5-methyl-3,6-dioxo-5-phenyloctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

Molecular Formula	C34H37N5O5
Molecular Weight	595.2795 g/mol
LogP	2.685
Topological Polar Surface Area	118.21 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	595.2795
Monoisotopic Mass	595.2795
Heavy Atoms	44
Complexity	1752.7626

Chemical Identifiers

CAS Number	3268-95-9
SMILES	CC[C@@]1(C(=O)N2[C@@](C(=O)N3CCC[C@@H]3[C@@]2(O1)O)(C)C4=CC=CC=C4)NC(=O)C5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C