(1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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

C64H79Cl3N4O14S2 — CID 157498043

About (1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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 157498043) has the molecular formula C64H79Cl3N4O14S2 and a molecular weight of 1298.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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: 157498043
• Molecular Formula: C64H79Cl3N4O14S2
• Molecular Weight: 1298.84 g/mol
• Exact Mass: 1296.41
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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](Oc3nc4ccc(Cl)cc4s3)CN2C1=O.Clc1ccc2nc(Cl)sc2c1
• InChI: InChI=1S/C32H39ClN2O7S.C25H37NO7.C7H3Cl2NS/c1-31(2,3)42-27(37)13-19-9-7-5-4-6-8-10-20-16-32(20,29(39)40)17-25(36)24-15-22(18-35(24)28(19)38)41-30-34-23-12-11-21(33)14-26(23)43-30;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;8-4-1-2-5-6(3-4)11-7(9)10-5/h8,10-12,14,19-20,22,24H,4-7,9,13,15-18H2,1-3H3,(H,39,40);8,10,16-19,27H,4-7,9,11-15H2,1-3H3,(H,31,32);1-3H/b2*10-8-;/t19-,20-,22-,24+,32-;16-,17-,18-,19+,25-;/m11./s1
• InChIKey: BYBIODPWKCRSPQ-DSFSCQNGSA-N
• XLogP: 12.69
• TPSA: 257.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.84
LogP ≤ 5	12.69
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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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 157498043) is (1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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](Oc3nc4ccc(Cl)cc4s3)CN2C1=O.Clc1ccc2nc(Cl)sc2c1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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 BYBIODPWKCRSPQ-DSFSCQNGSA-N. The full InChI is InChI=1S/C32H39ClN2O7S.C25H37NO7.C7H3Cl2NS/c1-31(2,3)42-27(37)13-19-9-7-5-4-6-8-10-20-16-32(20,29(39)40)17-25(36)24-15-22(18-35(24)28(19)38)41-30-34-23-12-11-21(33)14-26(23)43-30;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;8-4-1-2-5-6(3-4)11-7(9)10-5/h8,10-12,14,19-20,22,24H,4-7,9,13,15-18H2,1-3H3,(H,39,40);8,10,16-19,27H,4-7,9,11-15H2,1-3H3,(H,31,32);1-3H/b2*10-8-;/t19-,20-,22-,24+,32-;16-,17-,18-,19+,25-;/m11./s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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 1298.84 g/mol, XLogP of 12.69, 8 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-[(6-chloro-1,3-benzothiazol-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;2,6-dichloro-1,3-benzothiazole;(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 157498043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).