(E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide

C43H72N4O15 — CID 171348537

About (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide

(E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide (PubChem CID 171348537) has the molecular formula C43H72N4O15 and a molecular weight of 885.06 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide
• PubChem CID: 171348537
• Molecular Formula: C43H72N4O15
• Molecular Weight: 885.06 g/mol
• Exact Mass: 884.50
• IUPAC Name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide
• SMILES: CCC(C)CCCCCCCCCCCC/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](C)[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/C43H72N4O15/c1-5-24(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(50)45-32-36(55)33(52)27(59-42(32)62-41-31(44-26(4)49)35(54)34(53)28(23-48)60-41)22-25(3)39-37(56)38(57)40(61-39)47-21-20-30(51)46-43(47)58/h17,19-21,24-25,27-28,31-42,48,52-57H,5-16,18,22-23H2,1-4H3,(H,44,49)(H,45,50)(H,46,51,58)/b19-17+/t24?,25-,27-,28+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41+,42+/m1/s1
• InChIKey: HXBVNXCXQRYFDP-DMAJEWDESA-N
• XLogP: 0.36
• TPSA: 291.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.06
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide?

The IUPAC name of (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide (CID 171348537) is (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide.

What is the SMILES notation for (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide?

The canonical SMILES for (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide is CCC(C)CCCCCCCCCCCC/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](C)[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,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide?

The InChIKey is HXBVNXCXQRYFDP-DMAJEWDESA-N. The full InChI is InChI=1S/C43H72N4O15/c1-5-24(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(50)45-32-36(55)33(52)27(59-42(32)62-41-31(44-26(4)49)35(54)34(53)28(23-48)60-41)22-25(3)39-37(56)38(57)40(61-39)47-21-20-30(51)46-43(47)58/h17,19-21,24-25,27-28,31-42,48,52-57H,5-16,18,22-23H2,1-4H3,(H,44,49)(H,45,50)(H,46,51,58)/b19-17+/t24?,25-,27-,28+,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41+,42+/m1/s1.

What are the key properties of (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide?

(E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide has a molecular weight of 885.06 g/mol, XLogP of 0.36, 24 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propyl]-4,5-dihydroxyoxan-3-yl]-16-methyloctadec-2-enamide is sourced from PubChem (CID 171348537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).