N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide

C58H106N2O8 — CID 88586184

About N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide

N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide (PubChem CID 88586184) has the molecular formula C58H106N2O8 and a molecular weight of 959.49 g/mol. Its IUPAC name is N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide
• PubChem CID: 88586184
• Molecular Formula: C58H106N2O8
• Molecular Weight: 959.49 g/mol
• Exact Mass: 958.79
• IUPAC Name: N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCNC(=O)CCCCOC2OC(C)C(O)C(O)C2O)O1
• InChI: InChI=1S/C58H106N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-58(45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)66-50-52(68-58)43-48-60(4)47-40-35-39-46-59-53(61)42-36-41-49-65-57-56(64)55(63)54(62)51(3)67-57/h13-16,19-22,51-52,54-57,62-64H,5-12,17-18,23-50H2,1-4H3,(H,59,61)/b15-13-,16-14-,21-19-,22-20-
• InChIKey: SBZXHUDWZSUHBB-KWXKLSQISA-N
• XLogP: 13.13
• TPSA: 129.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.49
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide?

The IUPAC name of N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide (CID 88586184) is N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide.

What is the SMILES notation for N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide?

The canonical SMILES for N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCNC(=O)CCCCOC2OC(C)C(O)C(O)C2O)O1.

What is the InChIKey of N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide?

The InChIKey is SBZXHUDWZSUHBB-KWXKLSQISA-N. The full InChI is InChI=1S/C58H106N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-58(45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)66-50-52(68-58)43-48-60(4)47-40-35-39-46-59-53(61)42-36-41-49-65-57-56(64)55(63)54(62)51(3)67-57/h13-16,19-22,51-52,54-57,62-64H,5-12,17-18,23-50H2,1-4H3,(H,59,61)/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide?

N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide has a molecular weight of 959.49 g/mol, XLogP of 13.13, 45 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide is sourced from PubChem (CID 88586184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).