(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide

C61H119NO10 — CID 138289528

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide (PubChem CID 138289528) has the molecular formula C61H119NO10 and a molecular weight of 1026.62 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide
• PubChem CID: 138289528
• Molecular Formula: C61H119NO10
• Molecular Weight: 1026.62 g/mol
• Exact Mass: 1025.88
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCC
• InChI: InChI=1S/C61H119NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-12-10-8-6-4-2/h25-26,52-59,61,63-69H,3-24,27-51H2,1-2H3,(H,62,70)/b26-25-
• InChIKey: WMRLTHNDHBXMCB-QPLCGJKRSA-N
• XLogP: 13.52
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.62
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide (CID 138289528) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide?

The InChIKey is WMRLTHNDHBXMCB-QPLCGJKRSA-N. The full InChI is InChI=1S/C61H119NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-12-10-8-6-4-2/h25-26,52-59,61,63-69H,3-24,27-51H2,1-2H3,(H,62,70)/b26-25-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide has a molecular weight of 1026.62 g/mol, XLogP of 13.52, 54 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytetracont-21-enamide is sourced from PubChem (CID 138289528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).