Ergosine methanesulfonate
(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;methanesulfonic acid
Also Known As: Ergosine methanesulfonate|Pyrethrol P|Ergosine monomethanesulfonate|Ergosinine methanesulfonate|Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-, monomethanesulfonate (salt)|N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2-methyl-5-(2-methylpropyl)-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid--methanesulfonic acid (1/1)|N-[10b-Hydroxy-2-methyl-5-(2-methylpropyl)-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid--methanesulfonic acid (1/1)
| Molecular Formula | C31H41N5O8S |
|---|---|
| Molecular Weight | 643.2676 g/mol |
| LogP | 1.2982 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 643.2676 |
| Monoisotopic Mass | 643.2676 |
| Heavy Atoms | 45 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 6952-07-4 |
|---|---|
| SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O |
| InChIKey | ZXYJWXZEYMJKGE-NRUQAJJTSA-N |
Product Overview
Ergosine methanesulfonate (CAS 6952-07-4), with molecular formula C31H41N5O8S and molecular weight 643.2676 g/mol. IUPAC: (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;methanesulfonic acid.