[(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate

C41H52ClN3O8 — CID 164622395

About [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate

[(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate (PubChem CID 164622395) has the molecular formula C41H52ClN3O8 and a molecular weight of 750.33 g/mol. Its IUPAC name is [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate
• PubChem CID: 164622395
• Molecular Formula: C41H52ClN3O8
• Molecular Weight: 750.33 g/mol
• Exact Mass: 749.34
• IUPAC Name: [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)c3ccccc3NC(=O)CCCCl)CCC(OC)C34C1C(C[C@@H]32)[C@@]1(O)C[C@H](OC)C2C[C@@H]4[C@@H]1[C@H]2O
• InChI: InChI=1S/C41H52ClN3O8/c1-4-45-21-39(16-15-32(52-3)41-26-18-25-30(51-2)20-40(50,34(26)35(25)47)27(36(41)45)19-31(39)41)22-53-38(49)24-11-6-8-13-29(24)44-37(48)23-10-5-7-12-28(23)43-33(46)14-9-17-42/h5-8,10-13,25-27,30-32,34-36,47,50H,4,9,14-22H2,1-3H3,(H,43,46)(H,44,48)/t25?,26-,27?,30+,31-,32?,34-,35+,36?,39+,40+,41?/m1/s1
• InChIKey: ACIVRSHSZHSCIP-DXDFRABQSA-N
• XLogP: 4.95
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.33
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate?

The IUPAC name of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate (CID 164622395) is [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate.

What is the SMILES notation for [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate?

The canonical SMILES for [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate is CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)c3ccccc3NC(=O)CCCCl)CCC(OC)C34C1C(C[C@@H]32)[C@@]1(O)C[C@H](OC)C2C[C@@H]4[C@@H]1[C@H]2O.

What is the InChIKey of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate?

The InChIKey is ACIVRSHSZHSCIP-DXDFRABQSA-N. The full InChI is InChI=1S/C41H52ClN3O8/c1-4-45-21-39(16-15-32(52-3)41-26-18-25-30(51-2)20-40(50,34(26)35(25)47)27(36(41)45)19-31(39)41)22-53-38(49)24-11-6-8-13-29(24)44-37(48)23-10-5-7-12-28(23)43-33(46)14-9-17-42/h5-8,10-13,25-27,30-32,34-36,47,50H,4,9,14-22H2,1-3H3,(H,43,46)(H,44,48)/t25?,26-,27?,30+,31-,32?,34-,35+,36?,39+,40+,41?/m1/s1.

What are the key properties of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate?

[(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate has a molecular weight of 750.33 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(4-chlorobutanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 164622395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).