N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide

C35H39N3O10 — CID 72696335

About N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide

N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 72696335) has the molecular formula C35H39N3O10 and a molecular weight of 661.71 g/mol. Its IUPAC name is N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 72696335
• Molecular Formula: C35H39N3O10
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.26
• IUPAC Name: N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C35H39N3O10/c1-44-27-13-19(14-28(45-2)34(27)41)31-22-15-25-26(48-18-47-25)16-23(22)33(24-17-46-35(42)32(24)31)37-21-11-9-20(10-12-21)36-29(39)7-5-3-4-6-8-30(40)38-43/h9-16,24,31-33,37,41,43H,3-8,17-18H2,1-2H3,(H,36,39)(H,38,40)/t24-,31+,32-,33+/m0/s1
• InChIKey: HTZHPYRITOSRMT-DKJDTLJOSA-N
• XLogP: 5.01
• TPSA: 173.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 72696335) is N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is HTZHPYRITOSRMT-DKJDTLJOSA-N. The full InChI is InChI=1S/C35H39N3O10/c1-44-27-13-19(14-28(45-2)34(27)41)31-22-15-25-26(48-18-47-25)16-23(22)33(24-17-46-35(42)32(24)31)37-21-11-9-20(10-12-21)36-29(39)7-5-3-4-6-8-30(40)38-43/h9-16,24,31-33,37,41,43H,3-8,17-18H2,1-2H3,(H,36,39)(H,38,40)/t24-,31+,32-,33+/m0/s1.

What are the key properties of N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide?

N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 661.71 g/mol, XLogP of 5.01, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 72696335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).