(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

C98H119N5O22 — CID 159104135

About (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (PubChem CID 159104135) has the molecular formula C98H119N5O22 and a molecular weight of 1719.04 g/mol. Its IUPAC name is (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.

Molecular Properties

• Compound Name: (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
• PubChem CID: 159104135
• Molecular Formula: C98H119N5O22
• Molecular Weight: 1719.04 g/mol
• Exact Mass: 1717.83
• IUPAC Name: (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO.COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC.COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)O)cc(OC)c1OC
• InChI: InChI=1S/C35H42N2O8.C35H41NO8.C28H36N2O6/c1-42-30-21-24(22-31(43-2)33(30)44-3)10-9-14-27-28(35(40)37-41)13-7-8-19-45-26-17-15-23(16-18-26)20-29(36-34(27)39)32(38)25-11-5-4-6-12-25;1-41-30-21-24(22-31(42-2)33(30)43-3)10-9-14-27-28(35(39)40)13-7-8-19-44-26-17-15-23(16-18-26)20-29(36-34(27)38)32(37)25-11-5-4-6-12-25;1-18(2)15-24-23(28(34)30-35)5-3-4-14-36-22-12-8-19(9-13-22)16-25(29-27(24)33)26(32)21-10-6-20(17-31)7-11-21/h4-6,11-12,15-18,21-22,27-29,41H,7-10,13-14,19-20H2,1-3H3,(H,36,39)(H,37,40);4-6,11-12,15-18,21-22,27-29H,7-10,13-14,19-20H2,1-3H3,(H,36,38)(H,39,40);6-13,18,23-25,31,35H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/t2*27-,28+,29+;23-,24+,25-/m110/s1
• InChIKey: KDQVDRLSPGYUCB-BBEKTTGQSA-N
• XLogP: 13.91
• TPSA: 377.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.04
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

The IUPAC name of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (CID 159104135) is (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.

What is the SMILES notation for (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

The canonical SMILES for (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO.COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC.COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)O)cc(OC)c1OC.

What is the InChIKey of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

The InChIKey is KDQVDRLSPGYUCB-BBEKTTGQSA-N. The full InChI is InChI=1S/C35H42N2O8.C35H41NO8.C28H36N2O6/c1-42-30-21-24(22-31(43-2)33(30)44-3)10-9-14-27-28(35(40)37-41)13-7-8-19-45-26-17-15-23(16-18-26)20-29(36-34(27)39)32(38)25-11-5-4-6-12-25;1-41-30-21-24(22-31(42-2)33(30)43-3)10-9-14-27-28(35(39)40)13-7-8-19-44-26-17-15-23(16-18-26)20-29(36-34(27)38)32(37)25-11-5-4-6-12-25;1-18(2)15-24-23(28(34)30-35)5-3-4-14-36-22-12-8-19(9-13-22)16-25(29-27(24)33)26(32)21-10-6-20(17-31)7-11-21/h4-6,11-12,15-18,21-22,27-29,41H,7-10,13-14,19-20H2,1-3H3,(H,36,39)(H,37,40);4-6,11-12,15-18,21-22,27-29H,7-10,13-14,19-20H2,1-3H3,(H,36,38)(H,39,40);6-13,18,23-25,31,35H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/t2*27-,28+,29+;23-,24+,25-/m110/s1.

What are the key properties of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?

(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide has a molecular weight of 1719.04 g/mol, XLogP of 13.91, 26 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is sourced from PubChem (CID 159104135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).