tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 44606233) has the molecular formula C33H51N3Na4O29S2 and a molecular weight of 1109.86 g/mol. Its IUPAC name is tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name	tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID	44606233
Molecular Formula	C33H51N3Na4O29S2
Molecular Weight	1109.86 g/mol
Exact Mass	1109.16
IUPAC Name	tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES	CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](OCCCCCN)O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChI	InChI=1S/C33H55N3O29S2.4Na/c1-10(37)35-14-16(39)23(12(8-57-66(50,51)52)59-30(14)56-7-5-3-4-6-34)62-33-22(45)20(43)25(27(65-33)29(48)49)63-31-15(36-11(2)38)17(40)24(13(60-31)9-58-67(53,54)55)61-32-21(44)18(41)19(42)26(64-32)28(46)47;;;;/h12-27,30-33,39-45H,3-9,34H2,1-2H3,(H,35,37)(H,36,38)(H,46,47)(H,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/t12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25+,26+,27+,30+,31-,32-,33-;;;;/m1..../s1
InChIKey	VXHRDLJARVMUSU-YNIMFFEKSA-J
XLogP	-23.81
TPSA	512.79 Å²
H-Bond Donors	10
H-Bond Acceptors	30
Rotatable Bonds	22
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.86
LogP ≤ 5	-23.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 44606233) is tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](OCCCCCN)O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is VXHRDLJARVMUSU-YNIMFFEKSA-J. The full InChI is InChI=1S/C33H55N3O29S2.4Na/c1-10(37)35-14-16(39)23(12(8-57-66(50,51)52)59-30(14)56-7-5-3-4-6-34)62-33-22(45)20(43)25(27(65-33)29(48)49)63-31-15(36-11(2)38)17(40)24(13(60-31)9-58-67(53,54)55)61-32-21(44)18(41)19(42)26(64-32)28(46)47;;;;/h12-27,30-33,39-45H,3-9,34H2,1-2H3,(H,35,37)(H,36,38)(H,46,47)(H,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/t12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-,24-,25+,26+,27+,30+,31-,32-,33-;;;;/m1..../s1.

What are the key properties of tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

Where does this data come from?

All data for tetrasodium;(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 44606233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).