Dihydrocyclosporin H
Basic information
- CAS
83602-88-4- Standard SMILES
CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C- InChIKey
TYFOVYYNQGNDKH-GIFXAPAQSA-N- Molecular formula
- C62H113N11O12
- Average molar mass
- 1,204.6 g/mol
- Monoisotopic mass
- 1,203.85701808
Names & identifiers
- Preferred name
- Dihydrocyclosporin H
- IUPAC
- (3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
- English name
- DIHYDROCYCLOSPORINH
- Molecular formula
- C62H113N11O12
- Molecular weight
- 1204.63
Names & synonyms
Dihydrocyclosporin H83602-88-4Dihydrocyclosporine HTJC2NJP2TGCyclosporin Impurity 32Cyclosporin Impurity 16Dihydrocyclosporin H(3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone5-(N-Methyl-D-valine)-6-[(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)octanoic acid]cyclosporin ACyclosporin A, 5-(N-methyl-D-valine)-6-[(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)octanoic acid]-Cyclosporin A, 5-(N-methyl-D-valine)-6-[(3R,4R)-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid]-Reaxys ID: 4648700DIHYDROCYCLOSPORINH
Show more names
CyclosporinImpurity16Cyclosporine Impurity 16Cyclosporin Impurity 16（Dihydrocyclosporin H）
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 16
- Heavy atoms
- 85
- Formal charge
- 0
- Complexity
- 2,280
Physicochemical properties
- Boiling point
- 1285.3 · 1285.3±65.0 °C(Predicted)
- Density
- 1.012 · 1.012±0.06 g/cm3(Predicted)
- pka
- 13.33 · 13.33±0.70(Predicted)
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