Analyte Name

20(3'-Oxo-caspofungin) Triflate Salt

CAS Number

1201042-11-6

Molecular Formula

C52H86N10O16 • x(CHF3O3S)

Molecular Weight

1257.4

SMILES

O=C([C@H]([C@H](O)[C@@H](O)C1=CC=C(O)C=C1)NC(C2N(C([C@H]([C@H](O)C)N3)=O)C[C@H](O)C2)=O)N[C@H](C(N4C(C(N[C@@H](NCCN)[C@H](O)C[C@H](NC(CCCCCCCC[C@@H](C)C[C@@H](C)CC)=O)C3=O)=O)[C@@H](O)CC4)=O)[C@H](O)CC(N)=O.O=S(O)(C(F)(F)F)=O

InChI

InChI=1S/C52H86N10O16.CHF3O3S/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(70)56-33-24-37(68)46(55-20-19-53)60-50(76)43-35(66)18-21-61(43)52(78)41(36(67)25-38(54)69)58-49(75)42(45(72)44(71)30-14-16-31(64)17-15-30)59-48(74)34-23-32(65)26-62(34)51(77)40(29(4)63)57-47(33)73;2-1(3,4)8(5,6)7/h14-17,27-29,32-37,40-46,55,63-68,71-72H,5-13,18-26,53H2,1-4H3,(H2,54,69)(H,56,70)(H,57,73)(H,58,75)(H,59,74)(H,60,76);(H,5,6,7)/t27-,28+,29+,32+,33-,34-,35-,36+,37+,40-,41-,42-,43-,44-,45-,46+;/m0./s1

IUPAC

(10R,12S)-N-((2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxy-3-oxopropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide trifluoromethanesulfonate

Alternate CAS Number

free amine: 162808-60-8

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat