Acetyl Voclosporin-d4 (Major, ~85%)
Product Code
TRC-A188027-10MG
Product Format
Neat
Molecular Formula
C63H107D4N11O12
Molecular Weight
1218.67
Product Categories
TRC, Stable isotopes, Volatile Organic Compound Research and Reference Materials
Product Type
Stable Isotope LabelledUnlabelled CAS Number
Documentation
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Product Information
Chemical Data
Analyte Name
Acetyl Voclosporin-d4
Molecular Formula
C63H107D4N11O12
Molecular Weight
1218.67
Accurate Mass
1217.87
SMILES
CC[C@@H]1NC([C@@H](N(C([C@@H](N(C([C@@H](N(C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@H](C(C)C)NC([C@@H](N(C(CN(C1=O)C)=O)C)CC(C)C)=O)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)C)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C(C)=C([2H])/C=C([2H])\[2H])C)O)=O
InChI
InChI=1S/C64H113N11O12/c1-26-28-41(15)33-42(16)54(77)53-58(81)67-45(27-2)60(83)69(19)34-50(76)70(20)46(29-35(3)4)57(80)68-51(39(11)12)63(86)71(21)47(30-36(5)6)56(79)65-43(17)55(78)66-44(18)59(82)72(22)48(31-37(7)8)61(84)73(23)49(32-38(9)10)62(85)74(24)52(40(13)14)64(87)75(53)25/h26,28,35-40,42-49,51-54,77H,1,27,29-34H2,2-25H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b41-28+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1/i1D2,28D
IUPAC
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((1R,2R,E)-1-hydroxy-2,4-dimethylhepta-4,6-dien-1-yl-5,7,7-d3)-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-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
Unlabelled CAS Number
515814-02-5
SIL Type
Deuterium
Product Data
Storage Temperature
-20°C
Shipping Temperature
Blue Ice
Country of Origin
CANADA
Product Type
Stable Isotope Labelled
Product Format
Neat