(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide

C53H89NO3 — CID 164502093

About (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide

(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide (PubChem CID 164502093) has the molecular formula C53H89NO3 and a molecular weight of 788.30 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide
• PubChem CID: 164502093
• Molecular Formula: C53H89NO3
• Molecular Weight: 788.30 g/mol
• Exact Mass: 787.68
• IUPAC Name: (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,27-28,30-31,33-34,46,48,51-52,55-56H,3-4,6,8-10,12,14-16,18,20,23,26,29,32,35-45,47,49-50H2,1-2H3,(H,54,57)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,48-46+
• InChIKey: ZJJYIAMKGKBWBS-RQKKGHBXSA-N
• XLogP: 15.18
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.30
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide?

The IUPAC name of (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide (CID 164502093) is (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide.

What is the SMILES notation for (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide?

The canonical SMILES for (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide?

The InChIKey is ZJJYIAMKGKBWBS-RQKKGHBXSA-N. The full InChI is InChI=1S/C53H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,27-28,30-31,33-34,46,48,51-52,55-56H,3-4,6,8-10,12,14-16,18,20,23,26,29,32,35-45,47,49-50H2,1-2H3,(H,54,57)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,48-46+.

What are the key properties of (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide?

(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide has a molecular weight of 788.30 g/mol, XLogP of 15.18, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide is sourced from PubChem (CID 164502093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).