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

C36H33ClN6O6S — CID 6640751

About (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640751) has the molecular formula C36H33ClN6O6S and a molecular weight of 713.22 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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640751
• Molecular Formula: C36H33ClN6O6S
• Molecular Weight: 713.22 g/mol
• Exact Mass: 712.19
• IUPAC Name: (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)ccc1O
• InChI: InChI=1S/C36H33ClN6O6S/c1-18-22-15-20(37)8-11-29(22)50-31(18)25-17-30(40(4)38-25)42-32(45)24-16-26-21(12-13-41-34(47)39(3)35(48)43(26)41)23(36(24,2)33(42)46)9-6-19-7-10-27(44)28(14-19)49-5/h6-12,14-15,17,23-24,26,44H,13,16H2,1-5H3/t23-,24-,26+,36-/m0/s1
• InChIKey: JGQOMQQFSVVOJC-QRSKBHBCSA-N
• XLogP: 5.05
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.22
LogP ≤ 5	5.05
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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640751) is (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)ccc1O.

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

The InChIKey is JGQOMQQFSVVOJC-QRSKBHBCSA-N. The full InChI is InChI=1S/C36H33ClN6O6S/c1-18-22-15-20(37)8-11-29(22)50-31(18)25-17-30(40(4)38-25)42-32(45)24-16-26-21(12-13-41-34(47)39(3)35(48)43(26)41)23(36(24,2)33(42)46)9-6-19-7-10-27(44)28(14-19)49-5/h6-12,14-15,17,23-24,26,44H,13,16H2,1-5H3/t23-,24-,26+,36-/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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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 713.22 g/mol, XLogP of 5.05, 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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-dimethyl-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 6640751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).