12'-Hydroxyergotaman-3',6',18-trione
Basic information
- CAS
34641-89-9- Standard SMILES
CN1C[C@H](C(=O)N[C@@H]2O[C@@]3(O)[C@@H]4CCCN4C(=O)CN3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21- InChIKey
NWUAGUHQQZJTGN-REDCWIJSSA-N- Molecular formula
- C25H27N5O5
- Average molar mass
- 477.5 g/mol
- Monoisotopic mass
- 477.20121898
Names & identifiers
- Preferred name
- 12'-Hydroxyergotaman-3',6',18-trione
- IUPAC
- (6aR,9R)-N-[(1S,2S,4R)-2-hydroxy-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
34641-89-912'-Hydroxyergotaman-3',6',18-trioneErgotaman-3',6',18-trione, 12'-hydroxy-DTXSID20956136N-(10b-Hydroxy-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-6-methyl-9,10-didehydroergoline-8-carboximidic acidN-[(2R,10aS,10bS)-10b-Hydroxy-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
Database identifiers
- CAS
34641-89-9- PubChem CID
- 119463
- DTXSID
DTXSID20956136
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,000
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