(1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C39H33ClN6O6S — CID 6640617

About (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640617) has the molecular formula C39H33ClN6O6S and a molecular weight of 749.25 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640617
• Molecular Formula: C39H33ClN6O6S
• Molecular Weight: 749.25 g/mol
• Exact Mass: 748.19
• IUPAC Name: (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1ccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)cc1O
• InChI: InChI=1S/C39H33ClN6O6S/c1-20-25-17-22(40)11-13-31(25)53-34(20)27-19-32(42(3)41-27)45-35(48)26-18-28-24(33(39(26,2)36(45)49)21-10-12-30(52-4)29(47)16-21)14-15-43-37(50)44(38(51)46(28)43)23-8-6-5-7-9-23/h5-14,16-17,19,26,28,33,47H,15,18H2,1-4H3/t26-,28+,33-,39+/m0/s1
• InChIKey: OQSUQJXPYKFLLN-OMOLOZNKSA-N
• XLogP: 5.96
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.25
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640617) is (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1ccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)cc1O.

What is the InChIKey of (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is OQSUQJXPYKFLLN-OMOLOZNKSA-N. The full InChI is InChI=1S/C39H33ClN6O6S/c1-20-25-17-22(40)11-13-31(25)53-34(20)27-19-32(42(3)41-27)45-35(48)26-18-28-24(33(39(26,2)36(45)49)21-10-12-30(52-4)29(47)16-21)14-15-43-37(50)44(38(51)46(28)43)23-8-6-5-7-9-23/h5-14,16-17,19,26,28,33,47H,15,18H2,1-4H3/t26-,28+,33-,39+/m0/s1.

What are the key properties of (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 749.25 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-hydroxy-4-methoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).