Caspofungin Acetate- CAS 179463-17-3

Caspofungin(CAT: I013966) is a semi-synthetic analog of pneumocandin B0 with improved water solubility, a significant limitation in the development of the echinocandin class as pharmaceuticals. Caspofungin acts by inhibiting the synthesis of β-(1,3)-D-glucan, an essential component of the cell wall of susceptible fungi.

Catalog Number: I013966

CAS Number: 179463-17-3

PubChem Substance ID:355050041

Molecular Formula: C₅₆H₉₆N₁₀O₁₉

Molecular Weight:1213.42

Purity: 99.0%

Appearance:White Powder

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Property

Molecular Formula: C₅₆H₉₆N₁₀O₁₉
Molecular Weight1213.42
Target:Fungal
SolubilityH2O: ≥ 100 mg/mL
Purity99.0%
Analysis methodHPLC

Computed Descriptor

InChIInChI=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
InChIKeyOGUJBRYAAJYXQP-NGKZUFIYSA-N
SMILESCCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O