Cyclosporin A-13C2,d4 (Major)

Analyte Name

Cyclosporin A 13C2,d4

Molecular Formula

13C2 C60 D4 H107 N11 O12

Molecular Weight

1208.62

Accurate Mass

1207.8732

SMILES

[2H]\[13C](=C/C[C@@H](C)[C@@H](O)[C@@H]1N(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](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C)\[13C]([2H])([2H])[2H]

InChI

InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1/i1+1D3,25+1D

IUPAC

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,1R,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methyl-(5,6-^{13}C_{2})hex-4-enyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Unlabelled CAS Number

59865-13-3

SIL Type

Deuterium, Carbon

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API; Stable Isotope Labelled

Product Format

Neat

API Family

Cyclosporin A

Purity

>95% (HPLC)