(3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid

C31H50N2O23 — CID 121419412

About (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid

(3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 121419412) has the molecular formula C31H50N2O23 and a molecular weight of 818.73 g/mol. Its IUPAC name is (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 121419412
• Molecular Formula: C31H50N2O23
• Molecular Weight: 818.73 g/mol
• Exact Mass: 818.28
• IUPAC Name: (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](O[C@H]4OC(CO)[C@@H](OC)[C@H](O)C4NC(C)=O)C(O)[C@@H]3O)[C@H](O)C2NC(C)=O)C(O)[C@@H]1O
• InChI: InChI=1S/C31H50N2O23/c1-5-49-30-18(42)16(40)22(24(55-30)26(44)45)53-29-13(33-9(3)37)15(39)21(11(7-35)51-29)52-31-19(43)17(41)23(25(56-31)27(46)47)54-28-12(32-8(2)36)14(38)20(48-4)10(6-34)50-28/h10-25,28-31,34-35,38-43H,5-7H2,1-4H3,(H,32,36)(H,33,37)(H,44,45)(H,46,47)/t10?,11?,12?,13?,14-,15-,16?,17?,18+,19+,20-,21-,22+,23+,24?,25?,28-,29-,30-,31-/m1/s1
• InChIKey: JPDJUTHSZWMUSO-ABBNQAPKSA-N
• XLogP: -7.58
• TPSA: 377.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.73
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 121419412) is (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid is CCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](O[C@H]4OC(CO)[C@@H](OC)[C@H](O)C4NC(C)=O)C(O)[C@@H]3O)[C@H](O)C2NC(C)=O)C(O)[C@@H]1O.

What is the InChIKey of (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is JPDJUTHSZWMUSO-ABBNQAPKSA-N. The full InChI is InChI=1S/C31H50N2O23/c1-5-49-30-18(42)16(40)22(24(55-30)26(44)45)53-29-13(33-9(3)37)15(39)21(11(7-35)51-29)52-31-19(43)17(41)23(25(56-31)27(46)47)54-28-12(32-8(2)36)14(38)20(48-4)10(6-34)50-28/h10-25,28-31,34-35,38-43H,5-7H2,1-4H3,(H,32,36)(H,33,37)(H,44,45)(H,46,47)/t10?,11?,12?,13?,14-,15-,16?,17?,18+,19+,20-,21-,22+,23+,24?,25?,28-,29-,30-,31-/m1/s1.

What are the key properties of (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid?

(3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 818.73 g/mol, XLogP of -7.58, 15 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,3S,5S)-5-[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121419412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).