(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

C41H62O45S6-8 — CID 59138408

About (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 59138408) has the molecular formula C41H62O45S6-8 and a molecular weight of 1467.30 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 59138408
• Molecular Formula: C41H62O45S6-8
• Molecular Weight: 1467.30 g/mol
• Exact Mass: 1466.09
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: COC1[C@@H](OC)[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]4C(C(=O)[O-])O[C@@H](O[C@H]5[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](C)O[C@@H]5COS(=O)(=O)[O-])[C@H](OC)[C@H]4OC)O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]1OC(C)C
• InChI: InChI=1S/C41H70O45S6/c1-14(2)74-20-17(12-72-88(49,50)51)76-38(32(68-8)24(20)65-5)80-27-25(66-6)34(70-10)40(83-30(27)36(42)43)79-22-18(13-73-89(52,53)54)77-41(35(86-92(61,62)63)29(22)85-91(58,59)60)81-28-26(67-7)33(69-9)39(82-31(28)37(44)45)78-21-16(11-71-87(46,47)48)75-15(3)19(23(21)64-4)84-90(55,56)57/h14-35,38-41H,11-13H2,1-10H3,(H,42,43)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/p-8/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24?,25+,26+,27+,28+,29+,30+,31?,32-,33-,34-,35-,38-,39-,40-,41-/m1/s1
• InChIKey: YQJOPUPNLKCRIW-DLENBGQCSA-F
• XLogP: -10.42
• TPSA: 635.75 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1467.30
LogP ≤ 5	-10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

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 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (CID 59138408) is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is COC1[C@@H](OC)[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]4C(C(=O)[O-])O[C@@H](O[C@H]5[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](C)O[C@@H]5COS(=O)(=O)[O-])[C@H](OC)[C@H]4OC)O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]1OC(C)C.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The InChIKey is YQJOPUPNLKCRIW-DLENBGQCSA-F. The full InChI is InChI=1S/C41H70O45S6/c1-14(2)74-20-17(12-72-88(49,50)51)76-38(32(68-8)24(20)65-5)80-27-25(66-6)34(70-10)40(83-30(27)36(42)43)79-22-18(13-73-89(52,53)54)77-41(35(86-92(61,62)63)29(22)85-91(58,59)60)81-28-26(67-7)33(69-9)39(82-31(28)37(44)45)78-21-16(11-71-87(46,47)48)75-15(3)19(23(21)64-4)84-90(55,56)57/h14-35,38-41H,11-13H2,1-10H3,(H,42,43)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/p-8/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24?,25+,26+,27+,28+,29+,30+,31?,32-,33-,34-,35-,38-,39-,40-,41-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1467.30 g/mol, XLogP of -10.42, 34 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 59138408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).