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

This record is deprecated and may be removed soon.

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	16017107
Empirical Formula:	C₃₁H₄₃N₃Na₁₀O₄₉S₈
Molecular Weight:	1728.0815
Nominal Mass:	1727 Da
Average Mass:	1728.0815 Da
Monoisotopic Mass:	1726.770775 Da

Systematic Name:

decasodium 3-[5-[6-carboxylato-5-[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-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate

SMILES:

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)NC5C(O)C(O)C(COS([O-])(=O)=O)OC5OC1C(O)C(O)C(OC1C([O-])=O)OC4C(COS([O-])(=O)=O)OC(OC3C(O)C(OS([O-])(=O)=O)C(OC2C(O)C(NS([O-])(= O)=O)C(OC)OC2COS([O-])(=O)=O)OC3C([O-])=O)C(NS([O-])(=O)=O)C4OS([O-])(=O)=O

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

InChIKey:

XEKSTYNIJLDDAZ-RDRJDVFWAQ

Associated Data Sources and Commercial Suppliers

Filter

Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	52	#H bond donors:	19
#Freely Rotating Bonds:	33	Polar Surface Area:	900.82 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C