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ChemSpider ID: |
110202
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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,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)OC2[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: |
InChI=1/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18?,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1
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InChIKey: |
XEKSTYNIJLDDAZ-WNVWZJRXBM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
-4.89
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
-17.63
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ACD/LogD (pH 7.4): |
-17.64
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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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: |
780.15
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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