tetradecasodium [2-[6-[4-[1-[[4-[3,4-disulfooxy-6-(sulfooxymethyl)-5-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-oxan-2-yl]sulfanylphenyl]amino]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

Systemtic Name: tetradecasodium [2-[6-[4-[1-[[4-[3,4-disulfooxy-6-(sulfooxymethyl)-5-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-oxan-2-yl]sulfanylphenyl]amino]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate Openeye Name: tetradecasodium [2-[6-[4-[1-[4-[3,4-disulfooxy-6-(sulfooxymethyl)-5-[3,4,5-trisulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]sulfanylanilino]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate CAS Name: tetradecasodium sulfuric acid [2-[[6-[[4-[1-[4-[[3,4-disulfooxy-6-(sulfooxymethyl)-5-[[3,4,5-trisulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-2-oxanyl]thio]anilino]butylamino]phenyl]thio]-4,5-disulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: tetradecasodium [2-[6-[4-[1-[4-[3,4-disulfooxy-6-(sulfooxymethyl)-5-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate Traditional Name: tetradecasodium sulfuric acid [2-[6-[[4-[1-[4-[[3,4-disulfoxy-6-(sulfoxymethyl)-5-[3,4,5-trisulfoxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]thio]anilino]butylamino]phenyl]thio]-4,5-disulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-3,5-disulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C40H60N2Na14O62S16+14 MolecularWeight: 2395.77738

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(NC1=CC=C(C=C1)SC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC4=CC=C(C=C4)SC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCC(NC1=CC=C(C=C1)SC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC4=CC=C(C=C4)SC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H60N2O62S16.14Na/c1-2-3-24(41-16-4-8-18(9-5-16)105-39-35(103-119(79,80)81)29(97-113(61,62)63)25(20(91-39)12-85-107(43,44)45)93-37-33(101-117(73,74)75)31(99-115(67,68)69)27(95-111(55,56)57)22(89-37)14-87-109(49,50)51)42-17-6-10-19(11-7-17)106-40-36(104-120(82,83)84)30(98-114(64,65)66)26(21(92-40)13-86-108(46,47)48)94-38-34(102-118(76,77)78)32(100-116(70,71)72)28(96-112(58,59)60)23(90-38)15-88-110(52,53)54;;;;;;;;;;;;;;/h4-11,20-42H,2-3,12-15H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84);;;;;;;;;;;;;;/q;14*+1