decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate

C34H45NNa10O47S7 — CID 11615141

About decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate

decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate (PubChem CID 11615141) has the molecular formula C34H45NNa10O47S7 and a molecular weight of 1674.06 g/mol. Its IUPAC name is decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate.

Molecular Properties

• Compound Name: decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate
• PubChem CID: 11615141
• Molecular Formula: C34H45NNa10O47S7
• Molecular Weight: 1674.06 g/mol
• Exact Mass: 1672.82
• IUPAC Name: decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate
• SMILES: CO[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)CNC[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OC)[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OC)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H55NO47S7.10Na/c1-64-16-14(11(7-68-83(43,44)45)70-31(24(16)79-86(52,53)54)72-13-9(28(37)38)5-35-6-10(13)36)73-33-26(81-88(58,59)60)18(66-3)20(22(76-33)29(39)40)75-32-25(80-87(55,56)57)17(65-2)15(12(71-32)8-69-84(46,47)48)74-34-27(82-89(61,62)63)19(67-4)21(78-85(49,50)51)23(77-34)30(41)42;;;;;;;;;;/h9-27,31-36H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;;;;;;/q;10*+1/p-10/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,31+,32+,33+,34+;;;;;;;;;;/m0........../s1
• InChIKey: IKRQONUGRCHFHJ-OMFZRXMHSA-D
• XLogP: -45.46
• TPSA: 728.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1674.06
LogP ≤ 5	-45.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	48

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 decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate?

The IUPAC name of decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate (CID 11615141) is decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate.

What is the SMILES notation for decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate?

The canonical SMILES for decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate is CO[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)CNC[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OC)[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OC)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate?

The InChIKey is IKRQONUGRCHFHJ-OMFZRXMHSA-D. The full InChI is InChI=1S/C34H55NO47S7.10Na/c1-64-16-14(11(7-68-83(43,44)45)70-31(24(16)79-86(52,53)54)72-13-9(28(37)38)5-35-6-10(13)36)73-33-26(81-88(58,59)60)18(66-3)20(22(76-33)29(39)40)75-32-25(80-87(55,56)57)17(65-2)15(12(71-32)8-69-84(46,47)48)74-34-27(82-89(61,62)63)19(67-4)21(78-85(49,50)51)23(77-34)30(41)42;;;;;;;;;;/h9-27,31-36H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;;;;;;/q;10*+1/p-10/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,31+,32+,33+,34+;;;;;;;;;;/m0........../s1.

What are the key properties of decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate?

decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate has a molecular weight of 1674.06 g/mol, XLogP of -45.46, 31 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate is sourced from PubChem (CID 11615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).