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

C30H48N2O21 — CID 90069123

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

(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 90069123) has the molecular formula C30H48N2O21 and a molecular weight of 772.71 g/mol. Its IUPAC name is (3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 90069123
• Molecular Formula: C30H48N2O21
• Molecular Weight: 772.71 g/mol
• Exact Mass: 772.27
• IUPAC Name: (3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1CC(C(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](O[C@@H]3C(C(=O)O)O[C@@H](O[C@@H]4C(NC(C)=O)[C@H](C)OC(CO)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@H]2O)C1O
• InChI: InChI=1S/C30H48N2O21/c1-8-15(31-9(2)35)22(17(37)13(6-33)47-8)50-30-21(41)20(40)24(25(53-30)27(44)45)52-28-16(32-10(3)36)23(18(38)14(7-34)49-28)51-29-19(39)11(46-4)5-12(48-29)26(42)43/h8,11-25,28-30,33-34,37-41H,5-7H2,1-4H3,(H,31,35)(H,32,36)(H,42,43)(H,44,45)/t8-,11-,12?,13?,14?,15?,16?,17+,18+,19?,20+,21?,22+,23+,24-,25?,28-,29-,30+/m0/s1
• InChIKey: FYZBNSSOHIZVPA-LKQNWXEBSA-N
• XLogP: -6.52
• TPSA: 348.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.71
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 90069123) is (3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is FYZBNSSOHIZVPA-LKQNWXEBSA-N. The full InChI is InChI=1S/C30H48N2O21/c1-8-15(31-9(2)35)22(17(37)13(6-33)47-8)50-30-21(41)20(40)24(25(53-30)27(44)45)52-28-16(32-10(3)36)23(18(38)14(7-34)49-28)51-29-19(39)11(46-4)5-12(48-29)26(42)43/h8,11-25,28-30,33-34,37-41H,5-7H2,1-4H3,(H,31,35)(H,32,36)(H,42,43)(H,44,45)/t8-,11-,12?,13?,14?,15?,16?,17+,18+,19?,20+,21?,22+,23+,24-,25?,28-,29-,30+/m0/s1.

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

(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 772.71 g/mol, XLogP of -6.52, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90069123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).