(E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide

C48H84N4O21 — CID 155646108

About (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide

(E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide (PubChem CID 155646108) has the molecular formula C48H84N4O21 and a molecular weight of 1053.21 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide
• PubChem CID: 155646108
• Molecular Formula: C48H84N4O21
• Molecular Weight: 1053.21 g/mol
• Exact Mass: 1052.56
• IUPAC Name: (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide
• SMILES: CCCCCCC/C=C/CCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C48H84N4O21/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(60)52-34-38(62)37(61)28(21-53)68-46(34)72-43-30(23-55)70-48(36(40(43)64)51-27(4)59)73-44-31(24-56)69-47(35(41(44)65)50-26(3)58)71-42-29(22-54)67-45(66)33(39(42)63)49-25(2)57/h11-12,28-31,33-48,53-56,61-66H,5-10,13-24H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/b12-11+/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39?,40?,41-,42-,43-,44-,45-,46+,47+,48+/m1/s1
• InChIKey: ILKPYAHJKBIJGJ-PXJCEGMVSA-N
• XLogP: -3.16
• TPSA: 383.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.21
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide?

The IUPAC name of (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide (CID 155646108) is (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide.

What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide?

The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide is CCCCCCC/C=C/CCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide?

The InChIKey is ILKPYAHJKBIJGJ-PXJCEGMVSA-N. The full InChI is InChI=1S/C48H84N4O21/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(60)52-34-38(62)37(61)28(21-53)68-46(34)72-43-30(23-55)70-48(36(40(43)64)51-27(4)59)73-44-31(24-56)69-47(35(41(44)65)50-26(3)58)71-42-29(22-54)67-45(66)33(39(42)63)49-25(2)57/h11-12,28-31,33-48,53-56,61-66H,5-10,13-24H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/b12-11+/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39?,40?,41-,42-,43-,44-,45-,46+,47+,48+/m1/s1.

What are the key properties of (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide?

(E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide has a molecular weight of 1053.21 g/mol, XLogP of -3.16, 29 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide is sourced from PubChem (CID 155646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).