N-Methyl-4-((E)-2-butenyl)-4,4-dimethylthreonine cyclosporin A
[CAS# 114865-22-4]

Identification

• Name: N-Methyl-4-((E)-2-butenyl)-4,4-dimethylthreonine cyclosporin A
• Synonyms: (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-[(E,1R)-1-Hydroxy-2,2-Dimethyl-Hex-4-Enyl]-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-Undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-Undecone; (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-[(E,1R)-1-Hydroxy-2,2-Dimethylhex-4-Enyl]-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-Undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-Undecone; (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-[(E,1R)-1-Hydroxy-2,2-Dimethyl-Hex-4-Enyl]-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
• Molecular Formula: C₆₃H₁₁₃N₁₁O₁₂
• Molecular Weight: 1216.65
• CAS Registry Number: 114865-22-4
• SMILES: [C@H]1(N(C(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H](NC(=O)C(N(C1=O)C)[C@H](O)C(C\C=C\C)(C)C)CC)C)C)CC(C)C)C(C)C)C)CC(C)C)C)C)C)CC(C)C)C)CC(C)C)C)C(C)C
• InChI: 1S/C63H113N11O12/c1-26-28-29-63(17,18)52(76)51-56(80)66-43(27-2)58(82)68(19)34-48(75)69(20)44(30-35(3)4)55(79)67-49(39(11)12)61(85)70(21)45(31-36(5)6)54(78)64-41(15)53(77)65-42(16)57(81)71(22)46(32-37(7)8)59(83)72(23)47(33-38(9)10)60(84)73(24)50(40(13)14)62(86)74(51)25/h26,28,35-47,49-52,76H,27,29-34H2,1-25H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-26+/t41-,42+,43-,44-,45-,46-,47-,49-,50-,51?,52-/m0/s1
• InChIKey: RGIOCYRKFMXZGI-BFGUSBJVSA-N

Properties

• Density: 1.014g/cm³ (Cal.)
• Boiling point: 1294.895°C at 760 mmHg (Cal.)
• Flash point: 736.926°C (Cal.)