(1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C78H95ClN6O14 — CID 159490252

About (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 159490252) has the molecular formula C78H95ClN6O14 and a molecular weight of 1376.10 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 159490252
• Molecular Formula: C78H95ClN6O14
• Molecular Weight: 1376.10 g/mol
• Exact Mass: 1374.66
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-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)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4n3Cc3ccccc3)CN2C1=O.Clc1nc2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C39H47N3O7.C25H37NO7.C14H11ClN2/c1-38(2,3)49-34(44)20-27-16-10-5-4-6-11-17-28-22-39(28,36(46)47)23-33(43)32-21-29(25-41(32)35(27)45)48-37-40-30-18-12-13-19-31(30)42(37)24-26-14-8-7-9-15-26;1-24(2,3)33-21(29)11-16-9-7-5-4-6-8-10-17-13-25(17,23(31)32)14-20(28)19-12-18(27)15-26(19)22(16)30;15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h7-9,11-15,17-19,27-29,32H,4-6,10,16,20-25H2,1-3H3,(H,46,47);8,10,16-19,27H,4-7,9,11-15H2,1-3H3,(H,31,32);1-9H,10H2/b17-11-;10-8-;/t27-,28-,29-,32+,39-;16-,17-,18-,19+,25-;/m11./s1
• InChIKey: LYCGAYSKJIEHMV-LHTGLLPISA-N
• XLogP: 12.96
• TPSA: 267.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.10
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 159490252) is (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-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)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4n3Cc3ccccc3)CN2C1=O.Clc1nc2ccccc2n1Cc1ccccc1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is LYCGAYSKJIEHMV-LHTGLLPISA-N. The full InChI is InChI=1S/C39H47N3O7.C25H37NO7.C14H11ClN2/c1-38(2,3)49-34(44)20-27-16-10-5-4-6-11-17-28-22-39(28,36(46)47)23-33(43)32-21-29(25-41(32)35(27)45)48-37-40-30-18-12-13-19-31(30)42(37)24-26-14-8-7-9-15-26;1-24(2,3)33-21(29)11-16-9-7-5-4-6-8-10-17-13-25(17,23(31)32)14-20(28)19-12-18(27)15-26(19)22(16)30;15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h7-9,11-15,17-19,27-29,32H,4-6,10,16,20-25H2,1-3H3,(H,46,47);8,10,16-19,27H,4-7,9,11-15H2,1-3H3,(H,31,32);1-9H,10H2/b17-11-;10-8-;/t27-,28-,29-,32+,39-;16-,17-,18-,19+,25-;/m11./s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 1376.10 g/mol, XLogP of 12.96, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 159490252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).