hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11998280) has the molecular formula C26H34N2Na6O33S4 and a molecular weight of 1168.75 g/mol. Its IUPAC name is hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name	hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID	11998280
Molecular Formula	C26H34N2Na6O33S4
Molecular Weight	1168.75 g/mol
Exact Mass	1167.93
IUPAC Name	hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-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](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C(O)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]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI	InChI=1S/C26H40N2O33S4.6Na/c1-5(29)27-10-13(32)16(57-25-12(31)6(30)2-7(55-25)21(35)36)8(3-52-63(43,44)45)56-24(10)59-19-14(33)15(34)26(60-20(19)22(37)38)58-17-9(4-53-64(46,47)48)54-23(39)11(28-62(40,41)42)18(17)61-65(49,50)51;;;;;;/h2,6,8-20,23-26,28,30-34,39H,3-4H2,1H3,(H,27,29)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;/q;6*+1/p-6/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,23?,24+,25-,26+;;;;;;/m0....../s1
InChIKey	UYKHPKWESHFHOR-OMSNBITESA-H
XLogP	-31.40
TPSA	563.87 Å²
H-Bond Donors	8
H-Bond Acceptors	33
Rotatable Bonds	19
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.75
LogP ≤ 5	-31.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Analyze hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 11998280) is hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-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](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C(O)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]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is UYKHPKWESHFHOR-OMSNBITESA-H. The full InChI is InChI=1S/C26H40N2O33S4.6Na/c1-5(29)27-10-13(32)16(57-25-12(31)6(30)2-7(55-25)21(35)36)8(3-52-63(43,44)45)56-24(10)59-19-14(33)15(34)26(60-20(19)22(37)38)58-17-9(4-53-64(46,47)48)54-23(39)11(28-62(40,41)42)18(17)61-65(49,50)51;;;;;;/h2,6,8-20,23-26,28,30-34,39H,3-4H2,1H3,(H,27,29)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;/q;6*+1/p-6/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,23?,24+,25-,26+;;;;;;/m0....../s1.

What are the key properties of hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

Where does this data come from?

All data for hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11998280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).