N5-Hydroxylamino Caspofungin

Analyte Name

N5-Hydroxylamino Caspofungin

CAS Number

1671884-43-7

Molecular Formula

C₅₂H₈₈N₁₀O₁₆ .C₂H₄O₂

Molecular Weight

1169.36

Accurate Mass

1168.66

SMILES

OC1=CC=C([C@@H]([C@@H](O)C(C(N[C@@](CC(CN2C(C(NC[C@H](N(CCN)O)C[C@H](O)C[C@H](NC(CCCCCCCCCCC)=O)C(NC([C@H](O)C)C(N3[C@@]4([H])C[C@@H](O)C3)=O)=O)=O)[C@@H](O)CC2)=O)([H])[C@H](O)CCN)=O)NC4=O)O)C=C1.OC(C)=O

InChI

InChI=1S/C52H88N10O16.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-42(70)56-38-24-34(65)23-32(62(78)22-20-54)27-55-51(76)45-41(69)18-21-60(45)28-35(66)25-37(40(68)17-19-53)57-50(75)44(47(72)46(71)31-13-15-33(64)16-14-31)59-49(74)39-26-36(67)29-61(39)52(77)43(30(2)63)58-48(38)73;1-2(3)4/h13-16,30,32,34,36-41,43-47,63-65,67-69,71-72,78H,3-12,17-29,53-54H2,1-2H3,(H,55,76)(H,56,70)(H,57,75)(H,58,73)(H,59,74);1H3,(H,3,4)/t30-,32-,34+,36-,37-,38+,39+,40-,41+,43?,44?,45?,46+,47+;/m1./s1

IUPAC

N-((2R,9S,11R,13R,17S,24R,29aS)-24-((R)-3-amino-1-hydroxypropyl)-13-((2-aminoethyl)(hydroxy)amino)-27-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,17-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,16,22,26,29-hexaoxooctacosahydro-1H-dipyrrolo[1,2-d:1',2'-o][1,4,7,10,15,18]hexaazacyclopentacosin-9-yl)dodecanamide acetate

Alternate CAS Number

Free Base: 1671884-42-6

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat