N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide

C34H47N3O7 — CID 58349561

About N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide

N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide (PubChem CID 58349561) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide
• PubChem CID: 58349561
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide
• SMILES: COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCCCCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O
• InChI: InChI=1S/C34H47N3O7/c1-21-15-22(16-28(41-2)33(21)39)30-23-17-26-27(44-20-43-26)18-24(23)32(25-19-42-34(40)31(25)30)37-29(38)11-7-10-14-36-13-9-6-4-3-5-8-12-35/h15-18,25,30-32,36,39H,3-14,19-20,35H2,1-2H3,(H,37,38)/t25-,30?,31-,32+/m0/s1
• InChIKey: UIICCJFIKPFILU-KYIOZKFUSA-N
• XLogP: 4.59
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide?

The IUPAC name of N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide (CID 58349561) is N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide.

What is the SMILES notation for N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide?

The canonical SMILES for N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide is COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCCCCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O.

What is the InChIKey of N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide?

The InChIKey is UIICCJFIKPFILU-KYIOZKFUSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-21-15-22(16-28(41-2)33(21)39)30-23-17-26-27(44-20-43-26)18-24(23)32(25-19-42-34(40)31(25)30)37-29(38)11-7-10-14-36-13-9-6-4-3-5-8-12-35/h15-18,25,30-32,36,39H,3-14,19-20,35H2,1-2H3,(H,37,38)/t25-,30?,31-,32+/m0/s1.

What are the key properties of N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide?

N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide has a molecular weight of 609.76 g/mol, XLogP of 4.59, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide is sourced from PubChem (CID 58349561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).