(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

C33H52N2O7 — CID 126687659

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 126687659) has the molecular formula C33H52N2O7 and a molecular weight of 588.79 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 126687659
• Molecular Formula: C33H52N2O7
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.38
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@H](C(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1O)C(C)C
• InChI: InChI=1S/C33H52N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(37)34-28(25(2)3)32(40)35-29-31(39)30(38)26(24-36)42-33(29)41/h5-6,8-9,11-12,14-15,17-18,20-21,25-26,28-31,33,36,38-39,41H,4,7,10,13,16,19,22-24H2,1-3H3,(H,34,37)(H,35,40)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26?,28-,29-,30+,31?,33+/m0/s1
• InChIKey: ZODHHENVSQYUNP-JGBONEJNSA-N
• XLogP: 3.52
• TPSA: 148.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 126687659) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@H](C(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1O)C(C)C.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is ZODHHENVSQYUNP-JGBONEJNSA-N. The full InChI is InChI=1S/C33H52N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(37)34-28(25(2)3)32(40)35-29-31(39)30(38)26(24-36)42-33(29)41/h5-6,8-9,11-12,14-15,17-18,20-21,25-26,28-31,33,36,38-39,41H,4,7,10,13,16,19,22-24H2,1-3H3,(H,34,37)(H,35,40)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26?,28-,29-,30+,31?,33+/m0/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 588.79 g/mol, XLogP of 3.52, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 126687659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).