(2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C28H21Cl4N3O5 — CID 6641490

About (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641490) has the molecular formula C28H21Cl4N3O5 and a molecular weight of 621.30 g/mol. Its IUPAC name is (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641490
• Molecular Formula: C28H21Cl4N3O5
• Molecular Weight: 621.30 g/mol
• Exact Mass: 619.02
• IUPAC Name: (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: Cc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]23Cl)cc(C)c1O
• InChI: InChI=1S/C28H21Cl4N3O5/c1-13-10-15(11-14(2)22(13)36)19-17-8-9-33-25(39)34(16-6-4-3-5-7-16)26(40)35(33)18(17)12-27(31)23(37)20(29)21(30)24(38)28(19,27)32/h3-8,10-11,18-19,36H,9,12H2,1-2H3/t18-,19+,27-,28+/m1/s1
• InChIKey: XPSIGQBQKWSXGT-KHZCNSCYSA-N
• XLogP: 4.59
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.30
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641490) is (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is Cc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]23Cl)cc(C)c1O.

What is the InChIKey of (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is XPSIGQBQKWSXGT-KHZCNSCYSA-N. The full InChI is InChI=1S/C28H21Cl4N3O5/c1-13-10-15(11-14(2)22(13)36)19-17-8-9-33-25(39)34(16-6-4-3-5-7-16)26(40)35(33)18(17)12-27(31)23(37)20(29)21(30)24(38)28(19,27)32/h3-8,10-11,18-19,36H,9,12H2,1-2H3/t18-,19+,27-,28+/m1/s1.

What are the key properties of (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 621.30 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).