Ergosine methanesulfonate
Basic information
- CAS
2624-03-5- Standard SMILES
CC(C)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
ZXYJWXZEYMJKGE-NRUQAJJTSA-N- Molecular formula
- C31H41N5O8S
- Average molar mass
- 643.8 g/mol
- Monoisotopic mass
- 643.26758446
Names & identifiers
- Preferred name
- Ergosine methanesulfonate
- 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
Names & synonyms
Ergosine methanesulfonateRefChem:1084210Ergosine monomethanesulfonate2624-03-5Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-, monomethanesulfonate (salt)SCHEMBL11085207DTXSID20949104N-[(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)
Database identifiers
- CAS
2624-03-5- PubChem CID
- 160646
- DTXSID
DTXSID20949104
Properties
Computed structural properties
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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