disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C27H35NNa2O19 — CID 73054980

About disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate

disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 73054980) has the molecular formula C27H35NNa2O19 and a molecular weight of 723.54 g/mol. Its IUPAC name is disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 73054980
• Molecular Formula: C27H35NNa2O19
• Molecular Weight: 723.54 g/mol
• Exact Mass: 723.16
• IUPAC Name: disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-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](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1.[Na+].[Na+]
• InChI: InChI=1S/C27H37NO19.2Na/c1-8(30)28-12-19(44-27-17(35)14(32)15(33)21(46-27)23(37)38)13(31)11(7-29)43-25(12)45-20-16(34)18(36)26(47-22(20)24(39)40)42-10-5-3-9(41-2)4-6-10;;/h3-6,11-22,25-27,29,31-36H,7H2,1-2H3,(H,28,30)(H,37,38)(H,39,40);;/q;2*+1/p-2/t11-,12-,13-,14+,15+,16-,17-,18-,19-,20+,21+,22+,25+,26-,27-;;/m1../s1
• InChIKey: UCSROLKQLNBZQB-FHMFLZQGSA-L
• XLogP: -13.81
• TPSA: 315.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.54
LogP ≤ 5	-13.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 73054980) is disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-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](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1.[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is UCSROLKQLNBZQB-FHMFLZQGSA-L. The full InChI is InChI=1S/C27H37NO19.2Na/c1-8(30)28-12-19(44-27-17(35)14(32)15(33)21(46-27)23(37)38)13(31)11(7-29)43-25(12)45-20-16(34)18(36)26(47-22(20)24(39)40)42-10-5-3-9(41-2)4-6-10;;/h3-6,11-22,25-27,29,31-36H,7H2,1-2H3,(H,28,30)(H,37,38)(H,39,40);;/q;2*+1/p-2/t11-,12-,13-,14+,15+,16-,17-,18-,19-,20+,21+,22+,25+,26-,27-;;/m1../s1.

What are the key properties of disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 723.54 g/mol, XLogP of -13.81, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,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]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 73054980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).