N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide

C32H51NO12 — CID 58444874

About N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide

N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide (PubChem CID 58444874) has the molecular formula C32H51NO12 and a molecular weight of 641.76 g/mol. Its IUPAC name is N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide
• PubChem CID: 58444874
• Molecular Formula: C32H51NO12
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.34
• IUPAC Name: N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide
• SMILES: C=CC(=O)CCC(O)COCC(COCC(O)CCC(=O)C=C)(COCC(O)CCC(=O)C=C)COCC(O)CNC(=O)C=C
• InChI: InChI=1S/C32H51NO12/c1-5-24(34)9-12-27(37)16-42-20-32(21-43-17-28(38)13-10-25(35)6-2,22-44-18-29(39)14-11-26(36)7-3)23-45-19-30(40)15-33-31(41)8-4/h5-8,27-30,37-40H,1-4,9-23H2,(H,33,41)
• InChIKey: LKHZICJECPFFDD-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide?

The IUPAC name of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide (CID 58444874) is N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide.

What is the SMILES notation for N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide?

The canonical SMILES for N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide is C=CC(=O)CCC(O)COCC(COCC(O)CCC(=O)C=C)(COCC(O)CCC(=O)C=C)COCC(O)CNC(=O)C=C.

What is the InChIKey of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide?

The InChIKey is LKHZICJECPFFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO12/c1-5-24(34)9-12-27(37)16-42-20-32(21-43-17-28(38)13-10-25(35)6-2,22-44-18-29(39)14-11-26(36)7-3)23-45-19-30(40)15-33-31(41)8-4/h5-8,27-30,37-40H,1-4,9-23H2,(H,33,41).

What are the key properties of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide?

N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide has a molecular weight of 641.76 g/mol, XLogP of 0.39, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 58444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).