(E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide

C37H60N4O16 — CID 125033026

About (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide

(E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide (PubChem CID 125033026) has the molecular formula C37H60N4O16 and a molecular weight of 816.90 g/mol. Its IUPAC name is (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
• PubChem CID: 125033026
• Molecular Formula: C37H60N4O16
• Molecular Weight: 816.90 g/mol
• Exact Mass: 816.40
• IUPAC Name: (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
• SMILES: CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H](C[C@H](O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21+,22+,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-,36-/m0/s1
• InChIKey: MMDMXWRRAOLMDC-AZQUOPDGSA-N
• XLogP: -2.72
• TPSA: 311.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.90
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide?

The IUPAC name of (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide (CID 125033026) is (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide.

What is the SMILES notation for (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide?

The canonical SMILES for (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide is CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H](C[C@H](O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide?

The InChIKey is MMDMXWRRAOLMDC-AZQUOPDGSA-N. The full InChI is InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21+,22+,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-,36-/m0/s1.

What are the key properties of (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide?

(E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide has a molecular weight of 816.90 g/mol, XLogP of -2.72, 20 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide is sourced from PubChem (CID 125033026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).