Ergovaline monomethanesulfonate
Basic information
- CAS
3398-46-7- Standard SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12.CS(=O)(=O)O- InChIKey
NIQGSXHMSRFNPL-YQSRWRAYSA-N- Molecular formula
- C30H39N5O8S
- Average molar mass
- 629.7 g/mol
- Monoisotopic mass
- 629.25193439
Names & identifiers
- Preferred name
- Ergovaline monomethanesulfonate
- IUPAC
- (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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;methanesulfonic acid
- English name
- Ergovaline tartrate
- Molecular formula
- C33H41N5O11
- Molecular weight
- 683.71
Names & synonyms
3398-46-7Ergovaline mesylateErgovaline monomethanesulfonateErgovaline methanesulphonateErgovaline, methanesulfonateERGOVALINE TARTRATEDTXSID10955557N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2-methyl-3,6-dioxo-5-(propan-2-yl)octahydro-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-3,6-dioxo-5-(propan-2-yl)octahydro-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)PubChem ID: 201198ergovalinemesylateergovalinemethanesulphonate
Show more names
ergovaline,methanesulfonate
Properties
Computed structural properties
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,220
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Compound notes
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