(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide

C64H125NO10 — CID 138186941

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide (PubChem CID 138186941) has the molecular formula C64H125NO10 and a molecular weight of 1068.70 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide
• PubChem CID: 138186941
• Molecular Formula: C64H125NO10
• Molecular Weight: 1068.70 g/mol
• Exact Mass: 1067.93
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H125NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-57(68)63(73)65-55(54-74-64-62(72)61(71)60(70)58(53-66)75-64)59(69)56(67)51-49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h26-27,55-62,64,66-72H,3-25,28-54H2,1-2H3,(H,65,73)/b27-26-
• InChIKey: JMXCLSLJEPWWSZ-RQZHXJHFSA-N
• XLogP: 14.69
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.70
LogP ≤ 5	14.69
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]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide (CID 138186941) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide?

The InChIKey is JMXCLSLJEPWWSZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C64H125NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-57(68)63(73)65-55(54-74-64-62(72)61(71)60(70)58(53-66)75-64)59(69)56(67)51-49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h26-27,55-62,64,66-72H,3-25,28-54H2,1-2H3,(H,65,73)/b27-26-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide has a molecular weight of 1068.70 g/mol, XLogP of 14.69, 57 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]oxypentacosan-2-yl]-2-hydroxytritriacont-18-enamide is sourced from PubChem (CID 138186941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).