tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C40H42N2Na14O66S14 — CID 173428403

IUPACtetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=C(CCC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H56N2O66S14.14Na/c43-23(41-15-1-5-17(6-2-15)91-37-33(105-119(75,76)77)29(101-115(63,64)65)25(19(93-37)11-87-109(45,46)47)97-39-35(107-121(81,82)83)31(103-117(69,70)71)27(99-113(57,58)59)21(95-39)13-89-111(51,52)53)9-10-24(44)42-16-3-7-18(8-4-16)92-38-34(106-120(78,79)80)30(102-116(66,67)68)26(20(94-38)12-88-110(48,49)50)98-40-36(108-122(84,85)86)32(104-118(72,73)74)28(100-114(60,61)62)22(96-40)14-90-112(54,55)56;;;;;;;;;;;;;;/h1-8,19-22,25-40H,9-14H2,(H,41,43)(H,42,44)(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)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;;;;;;;;;/q;14*+1/p-14/t19-,20-,21-,22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+;;;;;;;;;;;;;;/m1............../s1
InChIKeyRMFWDRPLWGMGNM-VVGXMKKJSA-A
MW2377.52 g/mol
LogP-56.11
Rot. Bonds45

About tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 173428403) has the molecular formula C40H42N2Na14O66S14 and a molecular weight of 2377.52 g/mol. Its IUPAC name is tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Nametetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID173428403
Molecular FormulaC40H42N2Na14O66S14
Molecular Weight2377.52 g/mol
Exact Mass2375.46
IUPAC Nametetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=C(CCC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H56N2O66S14.14Na/c43-23(41-15-1-5-17(6-2-15)91-37-33(105-119(75,76)77)29(101-115(63,64)65)25(19(93-37)11-87-109(45,46)47)97-39-35(107-121(81,82)83)31(103-117(69,70)71)27(99-113(57,58)59)21(95-39)13-89-111(51,52)53)9-10-24(44)42-16-3-7-18(8-4-16)92-38-34(106-120(78,79)80)30(102-116(66,67)68)26(20(94-38)12-88-110(48,49)50)98-40-36(108-122(84,85)86)32(104-118(72,73)74)28(100-114(60,61)62)22(96-40)14-90-112(54,55)56;;;;;;;;;;;;;;/h1-8,19-22,25-40H,9-14H2,(H,41,43)(H,42,44)(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)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;;;;;;;;;/q;14*+1/p-14/t19-,20-,21-,22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+;;;;;;;;;;;;;;/m1............../s1
InChIKeyRMFWDRPLWGMGNM-VVGXMKKJSA-A
XLogP-56.11
TPSA1062.06 Ų
H-Bond Donors2
H-Bond Acceptors66
Rotatable Bonds45
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002377.52
LogP ≤ 5-56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 173428403) is tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=C(CCC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is RMFWDRPLWGMGNM-VVGXMKKJSA-A. The full InChI is InChI=1S/C40H56N2O66S14.14Na/c43-23(41-15-1-5-17(6-2-15)91-37-33(105-119(75,76)77)29(101-115(63,64)65)25(19(93-37)11-87-109(45,46)47)97-39-35(107-121(81,82)83)31(103-117(69,70)71)27(99-113(57,58)59)21(95-39)13-89-111(51,52)53)9-10-24(44)42-16-3-7-18(8-4-16)92-38-34(106-120(78,79)80)30(102-116(66,67)68)26(20(94-38)12-88-110(48,49)50)98-40-36(108-122(84,85)86)32(104-118(72,73)74)28(100-114(60,61)62)22(96-40)14-90-112(54,55)56;;;;;;;;;;;;;;/h1-8,19-22,25-40H,9-14H2,(H,41,43)(H,42,44)(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)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;;;;;;;;;;;/q;14*+1/p-14/t19-,20-,21-,22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+;;;;;;;;;;;;;;/m1............../s1.
What are the key properties of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 2377.52 g/mol, XLogP of -56.11, 45 rotatable bonds, 2 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 173428403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).