trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

C65H100N3Na3O37 — CID 10582395

About trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 10582395) has the molecular formula C65H100N3Na3O37 and a molecular weight of 1584.47 g/mol. Its IUPAC name is trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 10582395
• Molecular Formula: C65H100N3Na3O37
• Molecular Weight: 1584.47 g/mol
• Exact Mass: 1583.57
• IUPAC Name: trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• SMILES: COc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCCCCCO[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](OCCCCCCCCO[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C65H103N3O37.3Na/c1-28(72)66-36-42(78)39(75)33(25-69)97-60(36)100-51-43(79)46(82)63(103-54(51)57(85)86)94-23-15-11-7-5-9-13-21-92-49-37(67-29(2)73)61(98-34(26-70)40(49)76)101-52-44(80)47(83)64(104-55(52)58(87)88)95-24-16-12-8-6-10-14-22-93-50-38(68-30(3)74)62(99-35(27-71)41(50)77)102-53-45(81)48(84)65(105-56(53)59(89)90)96-32-19-17-31(91-4)18-20-32;;;/h17-20,33-56,60-65,69-71,75-84H,5-16,21-27H2,1-4H3,(H,66,72)(H,67,73)(H,68,74)(H,85,86)(H,87,88)(H,89,90);;;/q;3*+1/p-3/t33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,60+,61+,62+,63-,64-,65-;;;/m1.../s1
• InChIKey: MIFZTPISZTVQOD-KWDKXJDLSA-K
• XLogP: -19.57
• TPSA: 609.13 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.47
LogP ≤ 5	-19.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (CID 10582395) is trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is COc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCCCCCO[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](OCCCCCCCCO[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is MIFZTPISZTVQOD-KWDKXJDLSA-K. The full InChI is InChI=1S/C65H103N3O37.3Na/c1-28(72)66-36-42(78)39(75)33(25-69)97-60(36)100-51-43(79)46(82)63(103-54(51)57(85)86)94-23-15-11-7-5-9-13-21-92-49-37(67-29(2)73)61(98-34(26-70)40(49)76)101-52-44(80)47(83)64(104-55(52)58(87)88)95-24-16-12-8-6-10-14-22-93-50-38(68-30(3)74)62(99-35(27-71)41(50)77)102-53-45(81)48(84)65(105-56(53)59(89)90)96-32-19-17-31(91-4)18-20-32;;;/h17-20,33-56,60-65,69-71,75-84H,5-16,21-27H2,1-4H3,(H,66,72)(H,67,73)(H,68,74)(H,85,86)(H,87,88)(H,89,90);;;/q;3*+1/p-3/t33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,60+,61+,62+,63-,64-,65-;;;/m1.../s1.

What are the key properties of trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 1584.47 g/mol, XLogP of -19.57, 40 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 10582395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).