(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide

C44H85NO8 — CID 138128817

About (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide (PubChem CID 138128817) has the molecular formula C44H85NO8 and a molecular weight of 756.16 g/mol. Its IUPAC name is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide
• PubChem CID: 138128817
• Molecular Formula: C44H85NO8
• Molecular Weight: 756.16 g/mol
• Exact Mass: 755.63
• IUPAC Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-14-12-10-8-6-4-2/h19-20,37-39,41-44,46-47,49-51H,3-18,21-36H2,1-2H3,(H,45,48)/b20-19-
• InChIKey: BORINTWVBDNICH-VXPUYCOJSA-N
• XLogP: 8.95
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.16
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide?

The IUPAC name of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide (CID 138128817) is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide.

What is the SMILES notation for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide?

The canonical SMILES for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide?

The InChIKey is BORINTWVBDNICH-VXPUYCOJSA-N. The full InChI is InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-14-12-10-8-6-4-2/h19-20,37-39,41-44,46-47,49-51H,3-18,21-36H2,1-2H3,(H,45,48)/b20-19-.

What are the key properties of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide?

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide has a molecular weight of 756.16 g/mol, XLogP of 8.95, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tricos-11-enamide is sourced from PubChem (CID 138128817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).