octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

C38H57NNa8O45S6 — CID 71476263

About octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 71476263) has the molecular formula C38H57NNa8O45S6 and a molecular weight of 1624.16 g/mol. Its IUPAC name is octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 71476263
• Molecular Formula: C38H57NNa8O45S6
• Molecular Weight: 1624.16 g/mol
• Exact Mass: 1622.97
• IUPAC Name: octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: CCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OC)O[C@@H]5COS(=O)(=O)[O-])O[C@@H]4C(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H65NO45S6.8Na/c1-8-69-19-15(39)34(73-12(16(19)40)9-70-85(45,46)47)78-23-21(64-3)28(66-5)37(80-26(23)32(41)42)77-18-14(11-72-87(51,52)53)75-38(31(84-90(60,61)62)25(18)82-88(54,55)56)79-24-22(65-4)29(67-6)36(81-27(24)33(43)44)76-17-13(10-71-86(48,49)50)74-35(68-7)30(20(17)63-2)83-89(57,58)59;;;;;;;;/h12-31,34-38,40H,8-11,39H2,1-7H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;;;/q;8*+1/p-8/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,34-,35+,36+,37-,38-;;;;;;;;/m1......../s1
• InChIKey: IWYJHHINMKBFNC-DLUUGADGSA-F
• XLogP: -36.54
• TPSA: 672.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 46
• Rotatable Bonds: 33
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1624.16
LogP ≤ 5	-36.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (CID 71476263) is octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

What is the SMILES notation for octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The canonical SMILES for octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is CCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OC)O[C@@H]5COS(=O)(=O)[O-])O[C@@H]4C(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The InChIKey is IWYJHHINMKBFNC-DLUUGADGSA-F. The full InChI is InChI=1S/C38H65NO45S6.8Na/c1-8-69-19-15(39)34(73-12(16(19)40)9-70-85(45,46)47)78-23-21(64-3)28(66-5)37(80-26(23)32(41)42)77-18-14(11-72-87(51,52)53)75-38(31(84-90(60,61)62)25(18)82-88(54,55)56)79-24-22(65-4)29(67-6)36(81-27(24)33(43)44)76-17-13(10-71-86(48,49)50)74-35(68-7)30(20(17)63-2)83-89(57,58)59;;;;;;;;/h12-31,34-38,40H,8-11,39H2,1-7H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;;;/q;8*+1/p-8/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,34-,35+,36+,37-,38-;;;;;;;;/m1......../s1.

What are the key properties of octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1624.16 g/mol, XLogP of -36.54, 33 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 71476263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).