(1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

C40H47N3O9 — CID 158702792

About (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (PubChem CID 158702792) has the molecular formula C40H47N3O9 and a molecular weight of 713.83 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
• PubChem CID: 158702792
• Molecular Formula: C40H47N3O9
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.33
• IUPAC Name: (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4cccc(-c5ccc6c(c5)OCO6)c4)C[C@H]3CN2C1=O
• InChI: InChI=1S/C40H47N3O9/c1-39(2,3)52-33(44)18-27-10-7-5-4-6-8-13-29-19-40(29,38(48)49)41-35(45)34-30-22-42(20-28(30)21-43(34)37(27)47)36(46)26-12-9-11-24(16-26)25-14-15-31-32(17-25)51-23-50-31/h8-9,11-17,27-30,34H,4-7,10,18-23H2,1-3H3,(H,41,45)(H,48,49)/b13-8-/t27-,28-,29+,30-,34-,40+/m0/s1
• InChIKey: QWINIMOCNAZDQJ-CSOUHQHMSA-N
• XLogP: 4.81
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (CID 158702792) is (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4cccc(-c5ccc6c(c5)OCO6)c4)C[C@H]3CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The InChIKey is QWINIMOCNAZDQJ-CSOUHQHMSA-N. The full InChI is InChI=1S/C40H47N3O9/c1-39(2,3)52-33(44)18-27-10-7-5-4-6-8-13-29-19-40(29,38(48)49)41-35(45)34-30-22-42(20-28(30)21-43(34)37(27)47)36(46)26-12-9-11-24(16-26)25-14-15-31-32(17-25)51-23-50-31/h8-9,11-17,27-30,34H,4-7,10,18-23H2,1-3H3,(H,41,45)(H,48,49)/b13-8-/t27-,28-,29+,30-,34-,40+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid has a molecular weight of 713.83 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18S,22R)-20-[3-(1,3-benzodioxol-5-yl)benzoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is sourced from PubChem (CID 158702792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).