octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate

C20H29N3Na8O36S7 — CID 155513270

IUPACoctasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H37N3O36S7.8Na/c24-9-5(3-51-63(38,39)40)53-19(7(22-61(32,33)34)13(9)58-65(44,45)46)56-15-10(25)11(26)20(57-16(15)17(27)28)55-12-6(4-52-64(41,42)43)54-18(50-2-1-21-60(29,30)31)8(23-62(35,36)37)14(12)59-66(47,48)49;;;;;;;;/h5-16,18-26H,1-4H2,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;;;;;/q;8*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,18+,19-,20-;;;;;;;;/m1......../s1
InChIKeySHJFEZAZCKLVOR-VTVVCLBLSA-F
MW1295.83 g/mol
LogP-37.66
Rot. Bonds24

About octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate

octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate (PubChem CID 155513270) has the molecular formula C20H29N3Na8O36S7 and a molecular weight of 1295.83 g/mol. Its IUPAC name is octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Nameoctasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
PubChem CID155513270
Molecular FormulaC20H29N3Na8O36S7
Molecular Weight1295.83 g/mol
Exact Mass1294.78
IUPAC Nameoctasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H37N3O36S7.8Na/c24-9-5(3-51-63(38,39)40)53-19(7(22-61(32,33)34)13(9)58-65(44,45)46)56-15-10(25)11(26)20(57-16(15)17(27)28)55-12-6(4-52-64(41,42)43)54-18(50-2-1-21-60(29,30)31)8(23-62(35,36)37)14(12)59-66(47,48)49;;;;;;;;/h5-16,18-26H,1-4H2,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;;;;;/q;8*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,18+,19-,20-;;;;;;;;/m1......../s1
InChIKeySHJFEZAZCKLVOR-VTVVCLBLSA-F
XLogP-37.66
TPSA629.61 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.83
LogP ≤ 5-37.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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 octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
The IUPAC name of octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate (CID 155513270) is octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
The canonical SMILES for octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
The InChIKey is SHJFEZAZCKLVOR-VTVVCLBLSA-F. The full InChI is InChI=1S/C20H37N3O36S7.8Na/c24-9-5(3-51-63(38,39)40)53-19(7(22-61(32,33)34)13(9)58-65(44,45)46)56-15-10(25)11(26)20(57-16(15)17(27)28)55-12-6(4-52-64(41,42)43)54-18(50-2-1-21-60(29,30)31)8(23-62(35,36)37)14(12)59-66(47,48)49;;;;;;;;/h5-16,18-26H,1-4H2,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;;;;;/q;8*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,18+,19-,20-;;;;;;;;/m1......../s1.
What are the key properties of octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?
octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate has a molecular weight of 1295.83 g/mol, XLogP of -37.66, 24 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;(2S,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-5-hydroxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 155513270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).