[(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate

C32H44N2O9 — CID 162802771

About [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate

[(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate (PubChem CID 162802771) has the molecular formula C32H44N2O9 and a molecular weight of 600.71 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate
• PubChem CID: 162802771
• Molecular Formula: C32H44N2O9
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.30
• IUPAC Name: [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate
• SMILES: CCN1C[C@@]2(OC(=O)c3ccccc3NOC(C)=O)CC[C@@H](OC)[C@]34[C@H]5C[C@@H]6[C@H](OC)C[C@@](O)([C@@H](C[C@@H]23)[C@@H]14)[C@@]5(O)[C@H]6OC
• InChI: InChI=1S/C32H44N2O9/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-43-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,33,37-38H,6,11-16H2,1-5H3/t19-,20+,22-,23+,24-,25-,26-,27+,29+,30-,31-,32+/m1/s1
• InChIKey: ILNXJLNWARWHMD-LZKYYERZSA-N
• XLogP: 2.15
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate?

The IUPAC name of [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate (CID 162802771) is [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate.

What is the SMILES notation for [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate?

The canonical SMILES for [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate is CCN1C[C@@]2(OC(=O)c3ccccc3NOC(C)=O)CC[C@@H](OC)[C@]34[C@H]5C[C@@H]6[C@H](OC)C[C@@](O)([C@@H](C[C@@H]23)[C@@H]14)[C@@]5(O)[C@H]6OC.

What is the InChIKey of [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate?

The InChIKey is ILNXJLNWARWHMD-LZKYYERZSA-N. The full InChI is InChI=1S/C32H44N2O9/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-43-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,33,37-38H,6,11-16H2,1-5H3/t19-,20+,22-,23+,24-,25-,26-,27+,29+,30-,31-,32+/m1/s1.

What are the key properties of [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate?

[(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate has a molecular weight of 600.71 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-(acetyloxyamino)benzoate is sourced from PubChem (CID 162802771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).