sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide

C63H69Cl2N8NaO11S2 — CID 158241082

About sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide

sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide (PubChem CID 158241082) has the molecular formula C63H69Cl2N8NaO11S2 and a molecular weight of 1272.32 g/mol. Its IUPAC name is sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide
• PubChem CID: 158241082
• Molecular Formula: C63H69Cl2N8NaO11S2
• Molecular Weight: 1272.32 g/mol
• Exact Mass: 1270.38
• IUPAC Name: sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide
• SMILES: COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](Nc1cccc(Cl)c1)C(=O)N1C[C@H](Oc3nc4ccccc4s3)C[C@H]1C(=O)N2.O=C1N[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(Cl)c2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.[Na+].[OH-]
• InChI: InChI=1S/C32H35ClN4O5S.C31H33ClN4O5S.Na.H2O/c1-41-30(40)32-18-20(32)10-5-3-2-4-6-14-25(34-22-12-9-11-21(33)16-22)29(39)37-19-23(17-26(37)28(38)36-32)42-31-35-24-13-7-8-15-27(24)43-31;32-20-10-8-11-21(15-20)33-24-13-5-3-1-2-4-9-19-17-31(19,29(39)40)35-27(37)25-16-22(18-36(25)28(24)38)41-30-34-23-12-6-7-14-26(23)42-30;;/h5,7-13,15-16,20,23,25-26,34H,2-4,6,14,17-19H2,1H3,(H,36,38);4,6-12,14-15,19,22,24-25,33H,1-3,5,13,16-18H2,(H,35,37)(H,39,40);;1H2/q;;+1;/p-1/b10-5-;9-4-;;/t20-,23-,25+,26+,32-;19-,22-,24+,25+,31-;;/m11../s1
• InChIKey: GFNWAPPEMXDFIZ-JACQPMCOSA-M
• XLogP: 7.43
• TPSA: 260.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.32
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
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 sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide?

The IUPAC name of sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide (CID 158241082) is sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide.

What is the SMILES notation for sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide?

The canonical SMILES for sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide is COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](Nc1cccc(Cl)c1)C(=O)N1C[C@H](Oc3nc4ccccc4s3)C[C@H]1C(=O)N2.O=C1N[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(Cl)c2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.[Na+].[OH-].

What is the InChIKey of sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide?

The InChIKey is GFNWAPPEMXDFIZ-JACQPMCOSA-M. The full InChI is InChI=1S/C32H35ClN4O5S.C31H33ClN4O5S.Na.H2O/c1-41-30(40)32-18-20(32)10-5-3-2-4-6-14-25(34-22-12-9-11-21(33)16-22)29(39)37-19-23(17-26(37)28(38)36-32)42-31-35-24-13-7-8-15-27(24)43-31;32-20-10-8-11-21(15-20)33-24-13-5-3-1-2-4-9-19-17-31(19,29(39)40)35-27(37)25-16-22(18-36(25)28(24)38)41-30-34-23-12-6-7-14-26(23)42-30;;/h5,7-13,15-16,20,23,25-26,34H,2-4,6,14,17-19H2,1H3,(H,36,38);4,6-12,14-15,19,22,24-25,33H,1-3,5,13,16-18H2,(H,35,37)(H,39,40);;1H2/q;;+1;/p-1/b10-5-;9-4-;;/t20-,23-,25+,26+,32-;19-,22-,24+,25+,31-;;/m11../s1.

What are the key properties of sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide?

sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide has a molecular weight of 1272.32 g/mol, XLogP of 7.43, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide is sourced from PubChem (CID 158241082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).