Acidihydroergocristine

(6aR,9R,10aR)-N-[(1S,2S,4S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Also Known As: Aci-Dihydroergocristine|Acidihydroergocristine|J1.029.742G|(6Ar,9R,10aR)-N-[(1S,2S,4S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide|(2 S)-9,10alpha-Dihydro-12 -hydroxy-2 -(1-methylethyl)-5 alpha-benzylergotaman-3 ,6 ,18-trione|(2R,4R,7R)-N-[(1S,2S,4S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

Molecular Formula	C35H41N5O5
Molecular Weight	611.3108 g/mol
LogP	2.7172
Topological Polar Surface Area	118.21 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	5
Exact Mass	611.3108
Monoisotopic Mass	611.3108
Heavy Atoms	45
Complexity	1689.7935

Chemical Identifiers

CAS Number	76189-70-3
SMILES	CC(C)[C@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C