Cyclosporin A, 5-(N-methyl-D-valine)-6-(threo-3-hydroxy-N-methyl-L-leucine)-

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Basic information

CAS: 166733-03-5
Standard SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: ZWSDLBLNECTKMP-JZEAWIMVSA-N
Molecular formula: C59H107N11O12
Average molar mass: 1,162.5 g/mol
Monoisotopic mass: 1,161.81006789

Names & identifiers

Preferred name: Cyclosporin A, 5-(N-methyl-D-valine)-6-(threo-3-hydroxy-N-methyl-L-leucine)-
IUPAC: (3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R)-1-hydroxy-2-methylpropyl]-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

Names & synonyms

166733-03-5Cyclosporin A, 5-(N-methyl-D-valine)-6-(threo-3-hydroxy-N-methyl-L-leucine)-(D-MeVal(11), L-MeLeu(3-OH)1)CsA[D-MeVal(11), L-MeLeu(3-OH)1]CsADTXSID90168168[MeLeu(3-OH)1]-CsA, D-MeVal11 Derivative(3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R)-1-hydroxy-2-methylpropyl]-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-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Database identifiers

CAS: 166733-03-5
PubChem CID: 474052
DTXSID: DTXSID90168168

Properties

Computed structural properties

XLogP: 6.7
Topological polar surface area: 279 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 12
Rotatable bonds: 13
Heavy atoms: 82
Formal charge: 0
Complexity: 2,220

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Compound notes

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