Vomicine, 21,22-dihydro-21-alpha,22-alpha-epoxy-
Basic information
- CAS
22029-94-3- Standard SMILES
CN1CCC23C(=O)CC4C5C(CC(=O)N(c6c(O)cccc62)C53)OCC2OC24C1- InChIKey
LNLMCLDEZUWTRG-UHFFFAOYSA-N- Molecular formula
- C22H24N2O5
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.16852187
Names & identifiers
- Preferred name
- Vomicine, 21,22-dihydro-21-alpha,22-alpha-epoxy-
- IUPAC
- 16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
- English name
- 21α,22α-Epoxy-4-hydroxy-19-methyl-21,22-dihydro-16,19-secostrychnidine-10,16-dione
- Molecular formula
- C22H24N2O5
- Molecular weight
- 396.44
Names & synonyms
21,22-alpha-Epoxyvomicine21,22-Dihydro-21-alpha,22-alpha-epoxyvomicineBRN 119015222029-94-321-alpha,22-alpha-Epoxy-21,22-dihydrovomicineVomicine, 21,22-dihydro-21-alpha,22-alpha-epoxy-RefChem:3883696-hydroxy-13-methyl-1a,2,3a,4,9c,9d,11,11a-octahydro-5h,10h-9b,11b-(ethanoiminomethano)-1,3-dioxa-5a-azacyclopropa[4,5]cyclohepta[1,2,3-cd]fluoranthene-5,10-dioneDTXSID6094463321α,22α-Epoxy-21,22-dihydrovomicin21α,22α-Epoxy-4-hydroxy-19-methyl-21,22-dihydro-16,19-secostrychnidine-10,16-dione21,22α-epoxy-4-hydroxy-19-methyl-(21α)-21,22-dihydro-16,19-seco-strychnidine-10,16-dione
Show more names
16,19-Secostrychnidine-10,16-dione, 21,22-epoxy-21,22-dihydro-4-hydroxy-19-methyl-, (21α,22α)- (9CI)
Database identifiers
- CAS
22029-94-3- PubChem CID
- 210989
- DTXSID
DTXSID60944633
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 804
Physicochemical properties
- Boiling point
- 650.4 · 650.4±55.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 8.97 · 8.97±0.20(Predicted)
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Compound notes
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