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

C61H89N5Na8O57S4 — CID 137334165

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

octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 137334165) has the molecular formula C61H89N5Na8O57S4 and a molecular weight of 2116.55 g/mol. Its IUPAC name is octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
• PubChem CID: 137334165
• Molecular Formula: C61H89N5Na8O57S4
• Molecular Weight: 2116.55 g/mol
• Exact Mass: 2115.23
• IUPAC Name: octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OCCCCCN)[C@H](OS(=O)(=O)[O-])[C@H]2O)O[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]4OC(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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C61H97N5O57S4.8Na/c1-14(71)63-22-27(76)26(75)18(10-67)105-54(22)112-39-32(81)43(121-125(95,96)97)59(117-47(39)51(86)87)109-36-20(12-69)107-56(24(29(36)78)65-16(3)73)114-41-34(83)45(123-127(101,102)103)61(119-49(41)53(90)91)111-37-21(13-70)108-57(25(30(37)79)66-17(4)74)115-40-33(82)44(122-126(98,99)100)60(118-48(40)52(88)89)110-35-19(11-68)106-55(23(28(35)77)64-15(2)72)113-38-31(80)42(120-124(92,93)94)58(116-46(38)50(84)85)104-9-7-5-6-8-62;;;;;;;;/h18-49,54-61,67-70,75-83H,5-13,62H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103);;;;;;;;/q;8*+1/p-8/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46?,47-,48-,49?,54-,55-,56-,57-,58-,59-,60-,61-;;;;;;;;/m1......../s1
• InChIKey: NAKPDBUKSVGPQW-HIBGSFDRSA-F
• XLogP: -47.72
• TPSA: 979.33 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 58
• Rotatable Bonds: 40
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.55
LogP ≤ 5	-47.72
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	58

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'}

Frequently Asked Questions

What is the IUPAC name of octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

The IUPAC name of octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate (CID 137334165) is octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate.

What is the SMILES notation for octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

The canonical SMILES for octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OCCCCCN)[C@H](OS(=O)(=O)[O-])[C@H]2O)O[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]4OC(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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

The InChIKey is NAKPDBUKSVGPQW-HIBGSFDRSA-F. The full InChI is InChI=1S/C61H97N5O57S4.8Na/c1-14(71)63-22-27(76)26(75)18(10-67)105-54(22)112-39-32(81)43(121-125(95,96)97)59(117-47(39)51(86)87)109-36-20(12-69)107-56(24(29(36)78)65-16(3)73)114-41-34(83)45(123-127(101,102)103)61(119-49(41)53(90)91)111-37-21(13-70)108-57(25(30(37)79)66-17(4)74)115-40-33(82)44(122-126(98,99)100)60(118-48(40)52(88)89)110-35-19(11-68)106-55(23(28(35)77)64-15(2)72)113-38-31(80)42(120-124(92,93)94)58(116-46(38)50(84)85)104-9-7-5-6-8-62;;;;;;;;/h18-49,54-61,67-70,75-83H,5-13,62H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103);;;;;;;;/q;8*+1/p-8/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46?,47-,48-,49?,54-,55-,56-,57-,58-,59-,60-,61-;;;;;;;;/m1......../s1.

What are the key properties of octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 2116.55 g/mol, XLogP of -47.72, 40 rotatable bonds, 18 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;(3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxylato-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 137334165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).