Cas no 111710-61-3 (6-Meala-cyclosporin A)

6-Meala-cyclosporin A structure
6-Meala-cyclosporin A structure
Product Name:6-Meala-cyclosporin A
CAS No:111710-61-3
MF:C59H105N11O12
MW:1160.5315
CID:144635
PubChem ID:6436248
Update Time:2024-02-27

6-Meala-cyclosporin A Chemical and Physical Properties

Names and Identifiers

    • (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,18,19,25,28-decamethyl-6,9,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,2
    • cyclosporin A, MeAla(6)-
    • (3S,6S,9R,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,18,19,25,28-decamethyl-3,21-bis(1-methylethyl)-6,9,24-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
    • 6-Meala-cyclosporin A
    • Cyclosporin A, methylalanine(6)-
    • Meala-csa
    • Cyclosporin A, 11-(N-methyl-L-alanine)-
    • Inchi： InChI=1S/C59H105N11O12/c1-24-26-27-37(13)49(72)48-53(76)62-41(25-2)55(78)64(17)31-45(71)66(19)42(28-32(3)4)52(75)63-46(35(9)10)58(81)65(18)40(16)51(74)60-38(14)50(73)61-39(15)54(77)67(20)43(29-33(5)6)56(79)68(21)44(30-34(7)8)57(80)69(22)47(36(11)12)59(82)70(48)23/h24,26,32-44,46-49,72H,25,27-31H2,1-23H3,(H,60,74)(H,61,73)(H,62,76)(H,63,75)/b26-24+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48?,49-/m1/s1
    • InChI Key： GBIWPCXWDSDANU-JYFGSSRXSA-N
    • SMILES： N1(C)C([C@H](O)[C@H](C)C/C=C/C)C(=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](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)C1=O)C

Computed Properties

  • Exact Mass: 1159.79441783g/mol
  • Monoisotopic Mass: 1159.79441783g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 82
  • Rotatable Bond Count: 13
  • Complexity: 2260
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 6.2
  • Topological Polar Surface Area: 279?2

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