Basic information
- CAS
77097-84-8- Standard SMILES
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O.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.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=P(O)(O)O- InChIKey
XEFBYFRDAWDXMA-MSZMNXJASA-N- Molecular formula
- C74H95N12O23P
- Average molar mass
- 1,551.6 g/mol
- Monoisotopic mass
- 1,550.63706432
Overview
contains dihydroergotamine tartrate, codeine phosphate, amobarbital, caffeine, & 4-acetylaminophenol
Names & identifiers
- Preferred name
- Ergo-Lonarid
- 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;(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(2R,3R)-2,3-dihydroxybutanedioic acid;5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;phosphoric acid;1,3,7-trimethylpurine-2,6-dione
Names & synonyms
Ergo-lonarid77097-84-8RefChem:137495Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1) (salt), mixt. with (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol phosphate (1:1) (salt), 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione and 5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Database identifiers
- CAS
77097-84-8- PubChem CID
- 129010903
Properties
Computed structural properties
- Topological polar surface area
- 487 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 12
- Heavy atoms
- 110
- Formal charge
- 0
- Complexity
- 2,450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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