Caspofungin Acetate-d4

Analyte Name

Caspofungin Acetate-d4

Molecular Formula

C52 D4 H84 N10 O15 . 2[C2 H4 O2]

Molecular Weight

1217.44

Accurate Mass

1216.7104

SMILES

O=C1N2[C@]([H])(C(N[C@H](NC([2H])(C([2H])(N)[2H])[2H])[C@H](O)C[C@H](NC(CCCCCCCCC(CC(CC)C)C)=O)C(N[C@@]([H])([C@@H](C)O)C(N3[C@]([H])(C(N[C@@]([H])([C@@H]([C@@H](O)C4=CC=C(O)C=C4)O)C(N[C@]1([C@@H](CCN)O)[H])=O)=O)C[C@@H](O)C3)=O)=O)=O)[C@@H](O)CC2.CC(=O)O.CC(=O)O

InChI

InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1/i21D2,22D2;;

IUPAC

acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxy-propyl]-21-[(2-amino-1,1,2,2-tetradeuterio-ethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyl-tetradecanamide

Alternate CAS Number

1131958-73-0; 179463-17-3

Unlabelled CAS Number

179463-17-3

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API; Stable Isotope Labelled

Product Format

Neat

API Family

Caspofungin Acetate

Purity

>95% (HPLC)