nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate

C41H61N4Na9O49S6 — CID 90643920

IUPACnonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILESNCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H70N4O49S6.9Na/c42-4-2-1-3-5-80-36-12(43-95(62,63)64)15(49)22(9(6-46)81-36)85-40-29(93-99(74,75)76)20(54)25(31(90-40)34(58)59)88-38-14(45-97(68,69)70)17(51)24(11(8-48)83-38)86-41-30(94-100(77,78)79)21(55)26(32(91-41)35(60)61)87-37-13(44-96(65,66)67)16(50)23(10(7-47)82-37)84-39-28(92-98(71,72)73)19(53)18(52)27(89-39)33(56)57;;;;;;;;;/h9-32,36-41,43-55H,1-8,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;/q;9*+1/p-9/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,36+,37-,38-,39-,40-,41-;;;;;;;;;/m1........./s1
InChIKeyICOBNEXLFYOZOC-SVSDVRNOSA-E
MW1793.23 g/mol
LogP-48.01
Rot. Bonds34

About nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate

nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 90643920) has the molecular formula C41H61N4Na9O49S6 and a molecular weight of 1793.23 g/mol. Its IUPAC name is nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Namenonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID90643920
Molecular FormulaC41H61N4Na9O49S6
Molecular Weight1793.23 g/mol
Exact Mass1791.98
IUPAC Namenonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILESNCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H70N4O49S6.9Na/c42-4-2-1-3-5-80-36-12(43-95(62,63)64)15(49)22(9(6-46)81-36)85-40-29(93-99(74,75)76)20(54)25(31(90-40)34(58)59)88-38-14(45-97(68,69)70)17(51)24(11(8-48)83-38)86-41-30(94-100(77,78)79)21(55)26(32(91-41)35(60)61)87-37-13(44-96(65,66)67)16(50)23(10(7-47)82-37)84-39-28(92-98(71,72)73)19(53)18(52)27(89-39)33(56)57;;;;;;;;;/h9-32,36-41,43-55H,1-8,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;/q;9*+1/p-9/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,36+,37-,38-,39-,40-,41-;;;;;;;;;/m1........./s1
InChIKeyICOBNEXLFYOZOC-SVSDVRNOSA-E
XLogP-48.01
TPSA866.45 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001793.23
LogP ≤ 5-48.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

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 nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate (CID 90643920) is nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate is NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
The InChIKey is ICOBNEXLFYOZOC-SVSDVRNOSA-E. The full InChI is InChI=1S/C41H70N4O49S6.9Na/c42-4-2-1-3-5-80-36-12(43-95(62,63)64)15(49)22(9(6-46)81-36)85-40-29(93-99(74,75)76)20(54)25(31(90-40)34(58)59)88-38-14(45-97(68,69)70)17(51)24(11(8-48)83-38)86-41-30(94-100(77,78)79)21(55)26(32(91-41)35(60)61)87-37-13(44-96(65,66)67)16(50)23(10(7-47)82-37)84-39-28(92-98(71,72)73)19(53)18(52)27(89-39)33(56)57;;;;;;;;;/h9-32,36-41,43-55H,1-8,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;/q;9*+1/p-9/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,36+,37-,38-,39-,40-,41-;;;;;;;;;/m1........./s1.
What are the key properties of nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate?
nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 1793.23 g/mol, XLogP of -48.01, 34 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 90643920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).