(7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

C28H35NO5 — CID 160913729

About (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

(7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (PubChem CID 160913729) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.

Molecular Properties

• Compound Name: (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
• PubChem CID: 160913729
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)C[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
• InChI: InChI=1S/C28H35NO5/c1-19(2)16-25-24(28(32)29-33)10-6-7-15-34-23-13-11-20(12-14-23)17-22(18-26(25)30)27(31)21-8-4-3-5-9-21/h3-5,8-9,11-14,19,22,24-25,33H,6-7,10,15-18H2,1-2H3,(H,29,32)/t22-,24+,25-/m1/s1
• InChIKey: PMAWNWMOTVPOKW-PZUNEJSGSA-N
• XLogP: 5.03
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

The IUPAC name of (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (CID 160913729) is (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.

What is the SMILES notation for (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

The canonical SMILES for (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is CC(C)C[C@H]1C(=O)C[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO.

What is the InChIKey of (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

The InChIKey is PMAWNWMOTVPOKW-PZUNEJSGSA-N. The full InChI is InChI=1S/C28H35NO5/c1-19(2)16-25-24(28(32)29-33)10-6-7-15-34-23-13-11-20(12-14-23)17-22(18-26(25)30)27(31)21-8-4-3-5-9-21/h3-5,8-9,11-14,19,22,24-25,33H,6-7,10,15-18H2,1-2H3,(H,29,32)/t22-,24+,25-/m1/s1.

What are the key properties of (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

(7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is sourced from PubChem (CID 160913729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).