(1R,3R)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-diene-4,18-dicarbonitrile
Basic information
- CAS
152104-53-5- Standard SMILES
COC1=C(C)C(=O)C2=C(C1=O)C(CO)N1C3C2N(CCO)C(C#N)[C@@H]2C[C@H](C1C#N)N(C)C32- InChIKey
WTMKTMCADOSNBQ-FMDZXFMMSA-N- Molecular formula
- C23H27N5O5
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.20121898
Names & identifiers
- Preferred name
- (1R,3R)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-diene-4,18-dicarbonitrile
- IUPAC
- (1R,3R)-5-(2-hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-diene-4,18-dicarbonitrile
- English name
- cyanocycline D
- Molecular formula
- C23H27N5O5
- Molecular weight
- 453.49
Names & synonyms
DTXSID70934429(1R,3R)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-diene-4,18-dicarbonitrile(3R,5R)-1-(2-Hydroxyethyl)-8-(hydroxymethyl)-10-methoxy-4,11-dimethyl-9,12-dioxo-2,3,3a,5,6,8,9,12,12b,12c-decahydro-1H,4H-3,5-methanobenzo[c]pyrazino[3,2,1-ij][1,5]naphthyridine-2,6-dicarbonitrile1-(2-Hydroxyethyl)-8-(hydroxymethyl)-10-methoxy-4,11-dimethyl-9,12-dioxo-2,3,3a,5,6,8,9,12,12b,12c-decahydro-1H,4H-3,5-methanobenzo[c]pyrazino[3,2,1-ij][1,5]naphthyridine-2,6-dicarbonitrile3,5-Methano-1H,4H-benzo(c)pyrazino(3,2,1-ij)(1,5)naphthyridine-2,6-dicarbonitrile, 2,3,3a,5,6,8,9,12,12b,12c-decahydro-1-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methoxy-4,11-dimethyl-9,12-dioxo-, (2R-(2alpha,3beta,3aalpha,5beta,6alpha,8beta,12balpha,12calpha))-cyanocycline D3,5-Methano-1H,4H-benzo[c]pyrazino[3,2,1-ij][1,5]naphthyridine-2,6-dicarbonitrile, 2,3,3a,5,6,8,9,12,12b,12c-decahydro-1-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methoxy-4,11-dimethyl-9,12-dioxo-, [2R-(2α,3β,3aα,5β,6α,8β,12bα,12cα)]- (9CI)
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Boiling point
- 768.102 · 768.102±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.493 · 1.493±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.151 · 14.151±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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