N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide

C30H41N3O8 — CID 46178884

About N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide

N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide (PubChem CID 46178884) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide
• PubChem CID: 46178884
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCCN)[C@H]3COC(O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C30H41N3O8/c1-37-23-11-17(12-24(38-2)29(23)35)26-18-13-21-22(41-16-40-21)14-19(18)28(20-15-39-30(36)27(20)26)33-25(34)7-3-5-9-32-10-6-4-8-31/h11-14,20,26-28,30,32,35-36H,3-10,15-16,31H2,1-2H3,(H,33,34)/t20-,26+,27-,28+,30?/m0/s1
• InChIKey: NDCXZPDLYGMGQD-UQLVCKDCSA-N
• XLogP: 2.52
• TPSA: 153.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide?

The IUPAC name of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide (CID 46178884) is N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide.

What is the SMILES notation for N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide?

The canonical SMILES for N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCCN)[C@H]3COC(O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide?

The InChIKey is NDCXZPDLYGMGQD-UQLVCKDCSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-37-23-11-17(12-24(38-2)29(23)35)26-18-13-21-22(41-16-40-21)14-19(18)28(20-15-39-30(36)27(20)26)33-25(34)7-3-5-9-32-10-6-4-8-31/h11-14,20,26-28,30,32,35-36H,3-10,15-16,31H2,1-2H3,(H,33,34)/t20-,26+,27-,28+,30?/m0/s1.

What are the key properties of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide?

N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide has a molecular weight of 571.67 g/mol, XLogP of 2.52, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide is sourced from PubChem (CID 46178884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).