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(2R,3S,4S,5R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol bis(sulfuric acid) hydrate
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ChemBase ID:
158492
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Molecular Formular:
C18H42N4O20S2
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Molecular Mass:
698.67088
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Monoisotopic Mass:
698.18338176
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SMILES and InChIs
SMILES:
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)N)O)N.O.OS(=O)(=O)O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.OS(=O)(=O)O.OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)OC2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O.O
InChI:
InChI=1S/C18H36N4O11.2H2O4S.H2O/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;2*1-5(2,3)4;/h4-18,23-29H,1-3,19-22H2;2*(H2,1,2,3,4);1H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18?;;;/m1.../s1
InChIKey:
YANYKXPDBGAWDP-HSKJYAGJSA-N
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Cite this record
CBID:158492 http://www.chembase.cn/molecule-158492.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4S,5R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol bis(sulfuric acid) hydrate
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IUPAC Traditional name
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(2R,3S,4S,5R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol bis(sulfuric acid) hydrate
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Synonyms
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Kanamycin A disulfate salt
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Canamycin A disulfate salt hydrate
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Kanamycin A 二硫酸盐
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卡那霉素 A 二硫酸盐 二水合物
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CAS Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.109839
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H Acceptors
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15
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H Donor
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11
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LogD (pH = 5.5)
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-18.059649
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LogD (pH = 7.4)
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-12.666778
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Log P
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-7.0609136
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Molar Refractivity
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106.1345 cm3
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Polarizability
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45.27121 Å3
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Polar Surface Area
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282.61 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent