(3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H46N2O23 — CID 130198099

About (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 130198099) has the molecular formula C28H46N2O23 and a molecular weight of 778.67 g/mol. Its IUPAC name is (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 130198099
• Molecular Formula: C28H46N2O23
• Molecular Weight: 778.67 g/mol
• Exact Mass: 778.25
• IUPAC Name: (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC(CO)C(O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)C2NC(C)=O)C(O)C1O)[C@H](O)C(O)CO
• InChI: InChI=1S/C28H46N2O23/c1-6(34)29-8(3-31)19(12(37)9(36)4-32)49-28-18(43)16(41)21(23(53-28)25(46)47)51-26-11(30-7(2)35)20(13(38)10(5-33)48-26)50-27-17(42)14(39)15(40)22(52-27)24(44)45/h8-23,26-28,31-33,36-43H,3-5H2,1-2H3,(H,29,34)(H,30,35)(H,44,45)(H,46,47)/t8?,9?,10?,11?,12-,13-,14?,15+,16?,17?,18?,19?,20?,21+,22?,23?,26+,27-,28-/m1/s1
• InChIKey: QVALRRUQQHJNPD-IBHZOSRBSA-N
• XLogP: -9.64
• TPSA: 410.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.67
LogP ≤ 5	-9.64
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 130198099) is (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)NC(CO)C(O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)C2NC(C)=O)C(O)C1O)[C@H](O)C(O)CO.

What is the InChIKey of (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QVALRRUQQHJNPD-IBHZOSRBSA-N. The full InChI is InChI=1S/C28H46N2O23/c1-6(34)29-8(3-31)19(12(37)9(36)4-32)49-28-18(43)16(41)21(23(53-28)25(46)47)51-26-11(30-7(2)35)20(13(38)10(5-33)48-26)50-27-17(42)14(39)15(40)22(52-27)24(44)45/h8-23,26-28,31-33,36-43H,3-5H2,1-2H3,(H,29,34)(H,30,35)(H,44,45)(H,46,47)/t8?,9?,10?,11?,12-,13-,14?,15+,16?,17?,18?,19?,20?,21+,22?,23?,26+,27-,28-/m1/s1.

What are the key properties of (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 778.67 g/mol, XLogP of -9.64, 16 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130198099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).