Ergocorninine

(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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: Ergocorninine|Isoergocornine|Ergocornine|ergocorine mesylate|8-EPIERGOCORNINE|8-ISOERGOCORNINE|EINECS 209-273-2|ERGOCORNINE 8.ALPHA.-EPIMER [MI]|(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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|(8alpha)-12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione|(5'|A,8|A)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotam|12'-Hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-8alpha-ergotaman|(8alpha)-12 -Hydroxy-2 ,5 alpha-bis(1-methylethyl)ergotaman-3 ,6 ,18-trione|Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'alpha,8alpha)-|(4S,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-bis(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),2,9,12,14-pentaene-4-carboxamide|Ergotaman-3 inverted exclamation mark(R),6 inverted exclamation mark(R),18-trione, 12 inverted exclamation mark(R)-hydroxy-2 inverted exclamation mark(R),5 inverted exclamation mark(R)-bis(1-methylethyl)-, (5 inverted exclamation mark(R)-,8-)-|ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2',5'-BIS(1-METHYLETHYL)-, (5'.ALPHA.,8.ALPHA.)-

Molecular Formula	C31H39N5O5
Molecular Weight	561.2951 g/mol
LogP	2.0402
Topological Polar Surface Area	118.21 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	561.2951
Monoisotopic Mass	561.2951
Heavy Atoms	41
Complexity	1496.7969

Chemical Identifiers

CAS Number	564-37-4
SMILES	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O