(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

C37H54N2O50S8-10 — CID 91930356

About (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 91930356) has the molecular formula C37H54N2O50S8-10 and a molecular weight of 1583.34 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 91930356
• Molecular Formula: C37H54N2O50S8-10
• Molecular Weight: 1583.34 g/mol
• Exact Mass: 1581.96
• IUPAC Name: (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: COC1[C@@H](OC)[C@H](COS(=O)(=O)[O-])O[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(OC)[C@H](OS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](NS(=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-])[C@H]1NS(=O)(=O)[O-]
• InChI: InChI=1S/C37H64N2O50S8/c1-68-16-11(8-75-92(50,51)52)79-34(15(19(16)69-2)39-91(47,48)49)83-23-21(71-4)28(73-6)35(85-26(23)31(40)41)82-18-13(10-77-94(56,57)58)80-36(30(89-97(65,66)67)25(18)87-95(59,60)61)84-24-22(72-5)29(88-96(62,63)64)37(86-27(24)32(42)43)81-17-12(9-76-93(53,54)55)78-33(74-7)14(20(17)70-3)38-90(44,45)46/h11-30,33-39H,8-10H2,1-7H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/p-10/t11-,12+,13+,14+,15-,16-,17+,18+,19?,20+,21+,22?,23-,24+,25+,26-,27+,28-,29-,30-,33+,34-,35-,36-,37-/m0/s1
• InChIKey: GWLLBXXULRHZRY-KGQGSZKUSA-D
• XLogP: -14.81
• TPSA: 764.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 50
• Rotatable Bonds: 36
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.34
LogP ≤ 5	-14.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	50

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,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (CID 91930356) is (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

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

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

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

The InChIKey is GWLLBXXULRHZRY-KGQGSZKUSA-D. The full InChI is InChI=1S/C37H64N2O50S8/c1-68-16-11(8-75-92(50,51)52)79-34(15(19(16)69-2)39-91(47,48)49)83-23-21(71-4)28(73-6)35(85-26(23)31(40)41)82-18-13(10-77-94(56,57)58)80-36(30(89-97(65,66)67)25(18)87-95(59,60)61)84-24-22(72-5)29(88-96(62,63)64)37(86-27(24)32(42)43)81-17-12(9-76-93(53,54)55)78-33(74-7)14(20(17)70-3)38-90(44,45)46/h11-30,33-39H,8-10H2,1-7H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/p-10/t11-,12+,13+,14+,15-,16-,17+,18+,19?,20+,21+,22?,23-,24+,25+,26-,27+,28-,29-,30-,33+,34-,35-,36-,37-/m0/s1.

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

(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1583.34 g/mol, XLogP of -14.81, 36 rotatable bonds, 2 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 91930356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).