Basic information
- CAS
81643-69-8- Standard SMILES
CCN(C)C[C@H](O)c1cccc(O)c1.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O- InChIKey
XNUFRHJXPHDYMK-HNJCMJCCSA-N- Molecular formula
- C45H58N6O10S
- Average molar mass
- 875 g/mol
- Monoisotopic mass
- 874.39351324
Overview
used in therapy of orthostatic disturbance & hypotension; contains above two cpds
Names & identifiers
- Preferred name
- Dihydergot plus
- IUPAC
- (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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;3-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]phenol;methanesulfonic acid
- English name
- Dihydergot plus
- Molecular formula
- C45H58N6O10S
- Molecular weight
- 875.04122
Names & synonyms
Dihydergot plus81643-69-8Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt), mixt. with (R)-alpha-((ethylmethylamino)methyl)-3-hydroxybenzenemethanolRefChem:133684(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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;3-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]phenol;methanesulfonic acid
Database identifiers
- CAS
81643-69-8- PubChem CID
- 196199
Properties
Computed structural properties
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,420
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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