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ChemSpider ID: |
16744276
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Empirical Formula: |
C31H43N3Na10O49S8
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Molecular Weight: |
1728.0815
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Nominal Mass: |
1727
Da
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Average Mass: |
1728.0815
Da
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Monoisotopic Mass: |
1726.770775
Da
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Systematic Name: |
decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate
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SMILES: |
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)N[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]5O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)O[C@H]2[C@H](OS([O-])(=O)=O)[C@@H](NS([
O-])(=O)=O)[C@H](O[C@@H]2COS([O-])(=O)=O)O[C@H]3[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]3C([O-])=O)O[C@@H]4[C@H](O[C@H](OC)[C@H](NS([O-])(=O)=O)[C@H]4O)COS([O-])(=O)=O)COS([O-])(=O)=O
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InChI: |
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InChIKey: |
-
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LogP: |
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# of Rule of 5 Violations: |
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
52
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#H bond donors: |
19
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#Freely Rotating Bonds: |
33
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Polar Surface Area: |
808.45
Å2
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Index of Refraction: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
kJ/mol
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Boiling Point: |
°C at 760 mmHg
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Vapour Pressure: |
mmHg at 25°C
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