Basic information
- CAS
22336-84-1- Standard SMILES
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4c3c(cn4C)C[C@H]21- InChIKey
SZUQJDJBJHBVBO-CTTKVJGISA-N- Molecular formula
- C34H37N5O5
- Average molar mass
- 595.7 g/mol
- Monoisotopic mass
- 595.2794693
Overview
structure given in first source
Names & identifiers
- Preferred name
- Metergotamine
- IUPAC
- (6aR,9R)-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]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
- English name
- Metergotamine
- Molecular formula
- C34H37N5O5
- Molecular weight
- 595.69
Names & synonyms
Metergotamine1-Methylergotamine22336-84-1methylergotamineMY-25 FREE BASEV7O172Q572DTXSID80176873RefChem:6007DTXCID0099364MetergotaminaMetergotamine [INN](6aR,9R)-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]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Show more names
MY-255'α-Benzyl-12'α-hydroxy-1,2'-dimethylergotaman-3',6',18-trione
Metergotaminum1-MethylergotaminMetergotaminum [Latin]Metergotamina [Spanish]Metergotaminum [INN-Latin]Metergotamina [INN-Spanish]UNII-V7O172Q572METERGOTAMINE [WHO-DD]
Database identifiers
- CAS
22336-84-1- PubChem CID
- 65703
- DTXSID
DTXSID80176873- ChEMBL
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,250
Physicochemical properties
- Melting point
- 185 °C · 185 °C(Solvent: Methanol)
- Boiling point
- 909.129 · 909.129±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.481 · 1.481±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.623 · 9.623±0.60(predicted)
- FDA UNII
- 7 O172Q572 · V7O172Q572
Chemistry & industry
Suppliers4 total
2A PharmaChem USA[email protected]
Leancare Ltd.[email protected]
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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