(28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide

C48H89NO3 — CID 164504443

About (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide

(28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide (PubChem CID 164504443) has the molecular formula C48H89NO3 and a molecular weight of 728.24 g/mol. Its IUPAC name is (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide.

Molecular Properties

• Compound Name: (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide
• PubChem CID: 164504443
• Molecular Formula: C48H89NO3
• Molecular Weight: 728.24 g/mol
• Exact Mass: 727.68
• IUPAC Name: (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCC
• InChI: InChI=1S/C48H89NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-48(52)49-46(45-50)47(51)43-41-6-4-2/h5,7,9-10,12-13,15-16,46-47,50-51H,3-4,6,8,11,14,17-45H2,1-2H3,(H,49,52)/b7-5-,10-9-,13-12-,16-15-
• InChIKey: ZOANCEVCPLENGB-KUXGPOOQSA-N
• XLogP: 14.35
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.24
LogP ≤ 5	14.35
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 (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide?

The IUPAC name of (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide (CID 164504443) is (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide.

What is the SMILES notation for (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide?

The canonical SMILES for (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCC.

What is the InChIKey of (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide?

The InChIKey is ZOANCEVCPLENGB-KUXGPOOQSA-N. The full InChI is InChI=1S/C48H89NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-48(52)49-46(45-50)47(51)43-41-6-4-2/h5,7,9-10,12-13,15-16,46-47,50-51H,3-4,6,8,11,14,17-45H2,1-2H3,(H,49,52)/b7-5-,10-9-,13-12-,16-15-.

What are the key properties of (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide?

(28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide has a molecular weight of 728.24 g/mol, XLogP of 14.35, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (28Z,31Z,34Z,37Z)-N-(1,3-dihydroxyoctan-2-yl)tetraconta-28,31,34,37-tetraenamide is sourced from PubChem (CID 164504443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).