N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

C32H54N4O20 — CID 168756732

About N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (PubChem CID 168756732) has the molecular formula C32H54N4O20 and a molecular weight of 814.79 g/mol. Its IUPAC name is N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• PubChem CID: 168756732
• Molecular Formula: C32H54N4O20
• Molecular Weight: 814.79 g/mol
• Exact Mass: 814.33
• IUPAC Name: N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• SMILES: CO[C@@H]1C(C(=O)NNC(=O)C2O[C@@H](O[C@@H]3C(NC(C)=O)[C@H](C)OC(CO)[C@H]3O)C(O)[C@@H](O)[C@@H]2OC)O[C@@H](OC2[C@H](O)C(CO)O[C@@H](C)[C@H]2NC(C)=O)C(O)C1O
• InChI: InChI=1S/C32H54N4O20/c1-9-15(33-11(3)39)23(17(41)13(7-37)51-9)53-31-21(45)19(43)25(49-5)27(55-31)29(47)35-36-30(48)28-26(50-6)20(44)22(46)32(56-28)54-24-16(34-12(4)40)10(2)52-14(8-38)18(24)42/h9-10,13-28,31-32,37-38,41-46H,7-8H2,1-6H3,(H,33,39)(H,34,40)(H,35,47)(H,36,48)/t9-,10-,13?,14?,15+,16?,17+,18+,19?,20+,21?,22?,23?,24+,25-,26-,27?,28?,31+,32+/m0/s1
• InChIKey: AARSEDZXLHSWTK-XOELWNJRSA-N
• XLogP: -7.88
• TPSA: 352.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.79
LogP ≤ 5	-7.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (CID 168756732) is N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is CO[C@@H]1C(C(=O)NNC(=O)C2O[C@@H](O[C@@H]3C(NC(C)=O)[C@H](C)OC(CO)[C@H]3O)C(O)[C@@H](O)[C@@H]2OC)O[C@@H](OC2[C@H](O)C(CO)O[C@@H](C)[C@H]2NC(C)=O)C(O)C1O.

What is the InChIKey of N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The InChIKey is AARSEDZXLHSWTK-XOELWNJRSA-N. The full InChI is InChI=1S/C32H54N4O20/c1-9-15(33-11(3)39)23(17(41)13(7-37)51-9)53-31-21(45)19(43)25(49-5)27(55-31)29(47)35-36-30(48)28-26(50-6)20(44)22(46)32(56-28)54-24-16(34-12(4)40)10(2)52-14(8-38)18(24)42/h9-10,13-28,31-32,37-38,41-46H,7-8H2,1-6H3,(H,33,39)(H,34,40)(H,35,47)(H,36,48)/t9-,10-,13?,14?,15+,16?,17+,18+,19?,20+,21?,22?,23?,24+,25-,26-,27?,28?,31+,32+/m0/s1.

What are the key properties of N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide has a molecular weight of 814.79 g/mol, XLogP of -7.88, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 168756732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).