Des(N-Methyl-leucyl), Leucyl Cyclosporin A seco(MeGly-MeLeu) Carboxylic Acid

Analyte Name

Des(N-Methyl-leucyl), Leucyl Cyclosporin A seco(MeGly-MeLeu) Carboxylic Acid

Molecular Formula

C63 H113 N11 O14

Molecular Weight

1248.637

Accurate Mass

1247.847

SMILES

CC[C@H](NC(=O)[C@H]([C@H](OC(=O)C)[C@H](C)C\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(C)NC(=O)C(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N(C)CC(=O)O

InChI

InChI=1S/C63H113N11O14/c1-25-27-28-40(15)53(88-43(18)75)52(57(81)67-45(26-2)59(83)69(19)33-49(76)77)74(24)63(87)51(39(13)14)73(23)61(85)48(32-37(9)10)72(22)60(84)47(31-36(7)8)71(21)58(82)42(17)66-54(78)41(16)65-56(80)46(30-35(5)6)70(20)62(86)50(38(11)12)68-55(79)44(64)29-34(3)4/h25,27,34-42,44-48,50-53H,26,28-33,64H2,1-24H3,(H,65,80)(H,66,78)(H,67,81)(H,68,79)(H,76,77)/b27-25+/t40-,41?,42?,44+,45+,46+,47-,48+,50+,51-,52+,53-/m1/s1

IUPAC

2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat