(4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid

C31H52N4O20 — CID 90069124

About (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid

(4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid (PubChem CID 90069124) has the molecular formula C31H52N4O20 and a molecular weight of 800.76 g/mol. Its IUPAC name is (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid
• PubChem CID: 90069124
• Molecular Formula: C31H52N4O20
• Molecular Weight: 800.76 g/mol
• Exact Mass: 800.32
• IUPAC Name: (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-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)NCN)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/C31H52N4O20/c1-9-16(34-10(2)38)23(18(40)14(6-36)49-9)52-31-22(44)21(43)25(26(55-31)27(45)33-8-32)54-29-17(35-11(3)39)24(19(41)15(7-37)51-29)53-30-20(42)12(48-4)5-13(50-30)28(46)47/h9,12-26,29-31,36-37,40-44H,5-8,32H2,1-4H3,(H,33,45)(H,34,38)(H,35,39)(H,46,47)/t9-,12-,13?,14?,15?,16?,17?,18+,19+,20?,21+,22?,23+,24+,25-,26?,29-,30-,31+/m0/s1
• InChIKey: ZBEAWJYZPCLKJT-RGMOBALSSA-N
• XLogP: -7.58
• TPSA: 366.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.76
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid (CID 90069124) is (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid.

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

The canonical SMILES for (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-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)NCN)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 (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid?

The InChIKey is ZBEAWJYZPCLKJT-RGMOBALSSA-N. The full InChI is InChI=1S/C31H52N4O20/c1-9-16(34-10(2)38)23(18(40)14(6-36)49-9)52-31-22(44)21(43)25(26(55-31)27(45)33-8-32)54-29-17(35-11(3)39)24(19(41)15(7-37)51-29)53-30-20(42)12(48-4)5-13(50-30)28(46)47/h9,12-26,29-31,36-37,40-44H,5-8,32H2,1-4H3,(H,33,45)(H,34,38)(H,35,39)(H,46,47)/t9-,12-,13?,14?,15?,16?,17?,18+,19+,20?,21+,22?,23+,24+,25-,26?,29-,30-,31+/m0/s1.

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

(4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid has a molecular weight of 800.76 g/mol, XLogP of -7.58, 14 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 90069124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).