tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C37H38N2Na14O63S16 — CID 13279005

IUPACtetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=C(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+]
InChIInChI=1S/C37H52N2O63S16.14Na/c40-37(38-13-1-5-15(6-2-13)103-35-31(101-117(77,78)79)25(95-111(59,60)61)21(17(89-35)9-83-105(41,42)43)91-33-29(99-115(71,72)73)27(97-113(65,66)67)23(93-109(53,54)55)19(87-33)11-85-107(47,48)49)39-14-3-7-16(8-4-14)104-36-32(102-118(80,81)82)26(96-112(62,63)64)22(18(90-36)10-84-106(44,45)46)92-34-30(100-116(74,75)76)28(98-114(68,69)70)24(94-110(56,57)58)20(88-34)12-86-108(50,51)52;;;;;;;;;;;;;;/h1-8,17-36H,9-12H2,(H2,38,39,40)(H,41,42,43)(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);;;;;;;;;;;;;;/q;14*+1/p-14/t17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+;;;;;;;;;;;;;;/m1............../s1
InChIKeyLPUMWYIKSQVZKB-OJHSNNRQSA-A
MW2353.59 g/mol
LogP-54.40
Rot. Bonds42

About tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 13279005) has the molecular formula C37H38N2Na14O63S16 and a molecular weight of 2353.59 g/mol. Its IUPAC name is tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Nametetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID13279005
Molecular FormulaC37H38N2Na14O63S16
Molecular Weight2353.59 g/mol
Exact Mass2351.39
IUPAC Nametetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=C(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+]
InChIInChI=1S/C37H52N2O63S16.14Na/c40-37(38-13-1-5-15(6-2-13)103-35-31(101-117(77,78)79)25(95-111(59,60)61)21(17(89-35)9-83-105(41,42)43)91-33-29(99-115(71,72)73)27(97-113(65,66)67)23(93-109(53,54)55)19(87-33)11-85-107(47,48)49)39-14-3-7-16(8-4-14)104-36-32(102-118(80,81)82)26(96-112(62,63)64)22(18(90-36)10-84-106(44,45)46)92-34-30(100-116(74,75)76)28(98-114(68,69)70)24(94-110(56,57)58)20(88-34)12-86-108(50,51)52;;;;;;;;;;;;;;/h1-8,17-36H,9-12H2,(H2,38,39,40)(H,41,42,43)(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);;;;;;;;;;;;;;/q;14*+1/p-14/t17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+;;;;;;;;;;;;;;/m1............../s1
InChIKeyLPUMWYIKSQVZKB-OJHSNNRQSA-A
XLogP-54.40
TPSA1026.53 Ų
H-Bond Donors2
H-Bond Acceptors65
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002353.59
LogP ≤ 5-54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

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

Analyze tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-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;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 13279005) is tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-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;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=C(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;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is LPUMWYIKSQVZKB-OJHSNNRQSA-A. The full InChI is InChI=1S/C37H52N2O63S16.14Na/c40-37(38-13-1-5-15(6-2-13)103-35-31(101-117(77,78)79)25(95-111(59,60)61)21(17(89-35)9-83-105(41,42)43)91-33-29(99-115(71,72)73)27(97-113(65,66)67)23(93-109(53,54)55)19(87-33)11-85-107(47,48)49)39-14-3-7-16(8-4-14)104-36-32(102-118(80,81)82)26(96-112(62,63)64)22(18(90-36)10-84-106(44,45)46)92-34-30(100-116(74,75)76)28(98-114(68,69)70)24(94-110(56,57)58)20(88-34)12-86-108(50,51)52;;;;;;;;;;;;;;/h1-8,17-36H,9-12H2,(H2,38,39,40)(H,41,42,43)(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);;;;;;;;;;;;;;/q;14*+1/p-14/t17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+;;;;;;;;;;;;;;/m1............../s1.
What are the key properties of tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 2353.59 g/mol, XLogP of -54.40, 42 rotatable bonds, 2 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoylamino]phenyl]sulfanyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 13279005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).