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Calicheamicin Γ1i

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Calicheamicin γ1I / CAS : 108212-75-5

Appearance Solid at normal temperature UN 0.0
HS 29419090 DG Class 0.0
Synonyms Carbamic Acid,N-[(1R,4Z,8S,13E)-8-[[4,6-Dideoxy-4-[[[2,6-Dideoxy-4-S-[4-[(6-Deoxy-3-O-Methyl-A-L-Mannopyranosyl)Oxy]-3-Iodo-5,6-Dimethoxy-2-Methylbenzoyl]-4-Thio-B-D-Ribo-Hexopyranosyl]Oxy]Amino]-2-O-[2,4-Dideoxy-4-(Ethylamino)-3-O-Methyl-A-L-Threo-Pentopyranosyl]-B-D-Glucopyranosyl]Oxy]-1-Hydroxy-13-[2-(Methyltrithio)Ethylidene]-11-Oxobicyclo[7.3.1]Trideca-4,9-Diene-2,6-Diyn-10-Yl]-,Methyl Ester; Calicheamicin; Calicheamicin Gamma(1)I
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Properties

Summary

Formula
C55H74IN3O21S4
Molecular Mass
1368.35000
Exact Mass
1367.27000
PSA
409.64000
Logp
4.36950
IUPAC
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13Z)-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
CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Other Chemical Drugs

Chemical and Physical Properties

Density
1.57±0.1 g/cm3
Appearance
Solid at normal temperature
Acidity and Basicity
acidness

Export information

HS Code
29419090
Export Rebate
13%
UN No.
0.0
DG-Class
0.0

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