tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C39H54N2Na14O64S16+14 — CID 173428064

About tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 173428064) has the molecular formula C39H54N2Na14O64S16+14 and a molecular weight of 2409.74 g/mol. Its IUPAC name is tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 173428064
• Molecular Formula: C39H54N2Na14O64S16+14
• Molecular Weight: 2409.74 g/mol
• Exact Mass: 2407.51
• IUPAC Name: tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: O=C(CC(=O)Nc1ccc(S[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(S[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+]
• InChI: InChI=1S/C39H54N2O64S16.14Na/c42-22(40-14-1-5-16(6-2-14)106-38-34(104-120(80,81)82)28(98-114(62,63)64)24(18(92-38)10-86-108(44,45)46)94-36-32(102-118(74,75)76)30(100-116(68,69)70)26(96-112(56,57)58)20(90-36)12-88-110(50,51)52)9-23(43)41-15-3-7-17(8-4-15)107-39-35(105-121(83,84)85)29(99-115(65,66)67)25(19(93-39)11-87-109(47,48)49)95-37-33(103-119(77,78)79)31(101-117(71,72)73)27(97-113(59,60)61)21(91-37)13-89-111(53,54)55;;;;;;;;;;;;;;/h1-8,18-21,24-39H,9-13H2,(H,40,42)(H,41,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85);;;;;;;;;;;;;;/q;14*+1/t18-,19-,20-,21-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+;;;;;;;;;;;;;;/m1............../s1
• InChIKey: CROMPODUFMBQFH-HCQFAWQOSA-N
• XLogP: -50.28
• TPSA: 1003.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 44
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.74
LogP ≤ 5	-50.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 173428064) is tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=C(CC(=O)Nc1ccc(S[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(S[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-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is CROMPODUFMBQFH-HCQFAWQOSA-N. The full InChI is InChI=1S/C39H54N2O64S16.14Na/c42-22(40-14-1-5-16(6-2-14)106-38-34(104-120(80,81)82)28(98-114(62,63)64)24(18(92-38)10-86-108(44,45)46)94-36-32(102-118(74,75)76)30(100-116(68,69)70)26(96-112(56,57)58)20(90-36)12-88-110(50,51)52)9-23(43)41-15-3-7-17(8-4-15)107-39-35(105-121(83,84)85)29(99-115(65,66)67)25(19(93-39)11-87-109(47,48)49)95-37-33(103-119(77,78)79)31(101-117(71,72)73)27(97-113(59,60)61)21(91-37)13-89-111(53,54)55;;;;;;;;;;;;;;/h1-8,18-21,24-39H,9-13H2,(H,40,42)(H,41,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85);;;;;;;;;;;;;;/q;14*+1/t18-,19-,20-,21-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 2409.74 g/mol, XLogP of -50.28, 44 rotatable bonds, 16 hydrogen bond donors, and 52 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-[[3-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 173428064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).