Basic information
- CAS
121584-34-7- Standard SMILES
C=C/C=C\C[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
BICRTLVBTLFLRD-OVKPCXMZSA-N- Molecular formula
- C63H111N11O12
- Average molar mass
- 1,214.6 g/mol
- Monoisotopic mass
- 1,213.84136802
Names & identifiers
- Preferred name
- Cyclosporin A-Derivative 3
- IUPAC
- (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4Z)-1-hydroxy-2-methylhepta-4,6-dienyl]-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
- Voclosporin Impurity 1
- Molecular formula
- C63H111N11O12
- Molecular weight
- 1214.65
Names & synonyms
Cyclosporin A-Derivative 3121584-34-73odlVoclosporin Z-isomerCiclosporin Impurity 11ZS96EB7FQ7orb1981237HY-P3338DA-72490CS-0343466T76220(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((1R,2R,Z)-1-hydroxy-2-methylhepta-4,6-dien-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
Show more names
Voclosporin ImpurityVoclosporin Impurity 1Voclosporin Impurity 4Cyclosporin A, 6-[(2S,3R,4R,6Z)-3-hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid]- (9CI)
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4Z)-1-hydroxy-2-methyl-4,6-heptadienyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,19,25,28-heptamethyl-12,15-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaaza-2,5,8,11,14,17,20,23,26,29,32-cyclotritriacontaneundecone(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4Z)-1-hydroxy-2-methylhepta-4,6-dienyl]-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(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4Z)-1-hydroxy-2-methylhepta-4,6-dienyl]-1,4,7,10,19,25,28-heptamethyl-12,15-dimethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undeconeCyclosporin A, 6-[(2S,3R,4R,6Z)-3-hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid]-Cyclosporin A, 6-[(3R,4R,6Z)-6,7,8,9-tetradehydro-3-hydroxy-N,4-dimethyl-L-2-aminononanoic acid]-
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 16
- Heavy atoms
- 86
- Formal charge
- 0
- Complexity
- 2,380
Physicochemical properties
- Boiling point
- 1303.8 · 1303.8±65.0 °C(Predicted)
- Density
- 1.016 · 1.016±0.06 g/cm3(Predicted)
- pka
- 13.32 · 13.32±0.70(Predicted)
Chemistry & industry
Applications
UsesCyclosporin A-Derivative 3 is a derivative of Cyclosporin A (HY-B0579) with calcineurin inhibition[1].
Suppliers6 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
兰州安杰利生物化学科技有限公司0931-8235634 13321316780 · [email protected]
深圳市华信医药科技有限公司15671363360 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…