Cas no 114865-22-4 (Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI))

Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI) structure
114865-22-4 structure
Product Name:Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI)
CAS No:114865-22-4
MF:C63H113N11O12
MW:1216.63783717155
CID:152277
PubChem ID:6436251
Update Time:2025-04-19

Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI)
    • (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R)-1-hydroxy-2,2-dimethylhex-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
    • cyclosporin A, 4-(2-butenyl)-4,4,N-trimethylthreonine(1)-
    • (Mebm(2)t)(1)-csa
    • (Mebm2t)-csa
    • 4-(2-Butenyl)-4,4,N-trimethyl-threonine(1)-cyclosporin A
    • 4-(2-Butenyl)-4,4,N-trimethyl-tyr(1)-cyclosporin A
    • 6-((3R,6E)-6,7-Didehydro-3-hydroxy-N,4,4-trimethyl-L-2-aminooctanoic acid)cyclosporin A
    • Cyclosporin A, 6-((3R,6E)-6,7-didehydro-3-hydroxy-N,4,4-trimethyl-L-2-aminooctanoic a
    • N-Methyl-4-((E)-2-butenyl)-4,4-dimethylthreonine cyclosporin A
    • Cyclosporin A, 6-((3R,6E)-6,7-didehydro-3-hydroxy-N,4,4-trimethyl-L-2-aminooctanoic acid)-
    • [MeBm2t1]-CsA
    • Bm2t-Cyclosporin A
    • (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R)-1-hydroxy-2,2-dimethylhex-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
    • 114865-22-4
    • Cyclosporin A, 6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]-
    • Bm2t-CsA
    • (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
    • MeBm(2)t1-CsA
    • 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
    • InChI Key： RGIOCYRKFMXZGI-BFGUSBJVSA-N
    • SMILES： O[C@@H](C1C(N[C@H](C(N(C)CC(N(C)[C@H](C(N[C@H](C(N(C)[C@H](C(N[C@@H](C)C(N[C@H](C)C(N(C)[C@@H](CC(C)C)C(N(C)[C@@H](CC(C)C)C(N(C)[C@@H](C(C)C)C(N1C)=O)=O)=O)=O)=O)=O)CC(C)C)=O)C(C)C)=O)CC(C)C)=O)=O)CC)=O)C(C)(C)C/C=C/C

Computed Properties

  • Exact Mass: 1215.85701808g/mol
  • Monoisotopic Mass: 1215.85701808g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 86
  • Rotatable Bond Count: 15
  • Complexity: 2370
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 7.9
  • Topological Polar Surface Area: 279?2

Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI) Related Literature

114865-22-4 (Cyclosporin A,6-[(2S,3R,6E)-3-hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid]- (9CI)) Related Products

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