N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide

C30H40N4O8 — CID 59566134

About N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide

N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide (PubChem CID 59566134) has the molecular formula C30H40N4O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide.

Molecular Properties

• Compound Name: N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
• PubChem CID: 59566134
• Molecular Formula: C30H40N4O8
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.28
• IUPAC Name: N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
• SMILES: COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CNCCCCNCCCN)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C30H40N4O8/c1-38-23-10-17(11-24(39-2)29(23)36)26-18-12-21-22(42-16-41-21)13-19(18)28(20-15-40-30(37)27(20)26)34-25(35)14-33-8-4-3-7-32-9-5-6-31/h10-13,20,26-28,32-33,36H,3-9,14-16,31H2,1-2H3,(H,34,35)/t20-,26?,27+,28+/m0/s1
• InChIKey: BQFWPHNMGVXQBH-ONDONBFJSA-N
• XLogP: 1.54
• TPSA: 162.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide?

The IUPAC name of N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide (CID 59566134) is N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide.

What is the SMILES notation for N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide?

The canonical SMILES for N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide is COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CNCCCCNCCCN)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide?

The InChIKey is BQFWPHNMGVXQBH-ONDONBFJSA-N. The full InChI is InChI=1S/C30H40N4O8/c1-38-23-10-17(11-24(39-2)29(23)36)26-18-12-21-22(42-16-41-21)13-19(18)28(20-15-40-30(37)27(20)26)34-25(35)14-33-8-4-3-7-32-9-5-6-31/h10-13,20,26-28,32-33,36H,3-9,14-16,31H2,1-2H3,(H,34,35)/t20-,26?,27+,28+/m0/s1.

What are the key properties of N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide?

N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide has a molecular weight of 584.67 g/mol, XLogP of 1.54, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide is sourced from PubChem (CID 59566134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).