(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H42ClN3O5S — CID 58177061

About (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58177061) has the molecular formula C40H42ClN3O5S and a molecular weight of 712.31 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58177061
• Molecular Formula: C40H42ClN3O5S
• Molecular Weight: 712.31 g/mol
• Exact Mass: 711.25
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cccc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NOc3ccccc3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccc(Cl)cc5s4)CN3C2=O)c1
• InChI: InChI=1S/C40H42ClN3O5S/c1-26-11-10-12-27(19-26)20-28-13-6-3-2-4-7-14-29-23-40(29,38(47)43-49-31-15-8-5-9-16-31)24-35(45)34-22-32(25-44(34)37(28)46)48-39-42-33-18-17-30(41)21-36(33)50-39/h5,7-12,14-19,21,28-29,32,34H,2-4,6,13,20,22-25H2,1H3,(H,43,47)/b14-7-/t28-,29+,32-,34+,40-/m1/s1
• InChIKey: DGCHTRHTPAQNRK-GFBXHLEHSA-N
• XLogP: 8.06
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.31
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58177061) is (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cccc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NOc3ccccc3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccc(Cl)cc5s4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is DGCHTRHTPAQNRK-GFBXHLEHSA-N. The full InChI is InChI=1S/C40H42ClN3O5S/c1-26-11-10-12-27(19-26)20-28-13-6-3-2-4-7-14-29-23-40(29,38(47)43-49-31-15-8-5-9-16-31)24-35(45)34-22-32(25-44(34)37(28)46)48-39-42-33-18-17-30(41)21-36(33)50-39/h5,7-12,14-19,21,28-29,32,34H,2-4,6,13,20,22-25H2,1H3,(H,43,47)/b14-7-/t28-,29+,32-,34+,40-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 712.31 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-methylphenyl)methyl]-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58177061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).