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Caspofungin Acetate-d4

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Caspofungin Acetate-d4

Caspofungin Acetate-d4

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CAT	APS1131958730
CAS	1131958-73-0
Synonyms	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)pneumocandin B0 Diacetate-d4, L 743872-d4, L 743873-d4, 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]pneumocandin B0 Diacetate-d4, MK 0991-d4, Cancidas-d4, Caspofungin Diacetate-d4
Molecular Weight	1217.44
Molecular Formula	C52D4H84N10O15.2C2H4O2
Canonical SMILES	[2H]C([2H])(N)C([2H])([2H])N[C@H]1NC(=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](NC(=O)[C@H](C[C@H]1O)NC(=O)CCCCCCCCC(C)CC(C)CC)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CCN.CC(=O)O.CC(=O)O
InChI	InChI=1S/C52H88N10O15/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/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)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1/i21D2,22D2

Accurate Mass	1216.7104
Format	Neat
Subcategory	Stable isotope labelled compounds, Enzyme inhibitors
Type	Stable Isotope Labelled

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