Analytenname

Caspofungin 5-(threo-3-hydroxy-4-oxo-L-ornithine) Acetate

Molekularformel

C52H86N10O16 • x( C2H4O2)

SMILES

O=C(N([C@@]1(C(N[C@@H](NCCN)[C@H](O)C[C@H](NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)C(NC2[C@@H](C)O)=O)=O)[H])CC[C@@H]1O)[C@]([C@@H](CC(N)=O)O)(NC(C([C@@H]([C@@H](O)C3=CC=C(C=C3)O)O)NC([C@]4([H])C[C@H](CN4C2=O)O)=O)=O)[H].CC(O)=O

InChI

InChI=1S/C52H86N10O16.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t27-,28+,29+,32+,33-,34-,35-,36+,37+,40?,41-,42?,43-,44-,45-,46+;/m0./s1

IUPAC

(10R,12S)-N-((2R,9S,11R,12R,14aS,15S,20S,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 acetic acid acetate

Abweichende CAS-Nummer

1404083-47-1

Lagertemperatur

-20°C

Versandtemperatur

Room Temperature

Herkunftsland

CANADA

Produktformat

Neat

API-Familie

Caspofungin Acetate