Basic information
- CAS
62064-57-7- 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]c(Br)c(c56)C[C@H]4N(C)C3)C(=O)N12- InChIKey
ZHEPNHAJLHOAGI-YHGLXGIHSA-N- Molecular formula
- C30H36BrN5O5
- Average molar mass
- 626.5 g/mol
- Monoisotopic mass
- 625.18998
Names & identifiers
- Preferred name
- 2-Bromoergosine
- IUPAC
- (6aR,9R)-5-bromo-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
Names & synonyms
2-Bromoergosine62064-57-7Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha)-SCHEMBL9523152DTXSID40211118ZHEPNHAJLHOAGI-YHGLXGIHSA-N2-Bromo-12'-hydroxy-2'-methyl-5'alpha-(2-methylpropyl)-3',6',18-trioxoergotaman
Database identifiers
- CAS
62064-57-7- PubChem CID
- 3085239
- DTXSID
DTXSID40211118
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
1 records
Compound notes
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