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N-Acetylcalicheamicin

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N-Acetylcalicheamicin / CAS : 108212-76-6

Appearance - UN -
HS 29419090 DG Class -
Synonyms N-Acetylcalicheamicin γ1I; Cs-5417; Hy-19791
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Properties

Summary

Formula
C57H76IN3O22S4
Molecular Mass
1410.38000
Exact Mass
1409.28000
PSA
417.92000
Logp
4.23750
IUPAC
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILES
CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]\4(CC(=O)C(=C3/C4=C\CSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O)C(=O)C

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Pharmaceutical Raw Materials

Chemical and Physical Properties

Acidity and Basicity
neutral

Export information

HS Code
29419090
Export Rebate
13%

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