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Caspofungin Acetate

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For Research Use Only | Not For Clinical Use
CATAPS179463173
CAS179463-17-3
Structure
SynonymsCaspofungin acetate, Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-, diacetate (salt) (9CI), Caspofungin diacetate,Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-, acetate (1:2), L 743872, Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-(threo-3-hydroxy-L-ornithine)-, diacetate (salt), Cancidas, MK 0991, L 743873
Molecular Weight1213.42
Molecular FormulaC52H88N10O15.2C2H4O2
Canonical SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CCN.CC(=O)O.CC(=O)O
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
Accurate Mass1212.6853
FormatNeat
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