(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C33H35N9O4S — CID 171465439

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 171465439) has the molecular formula C33H35N9O4S and a molecular weight of 653.77 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 171465439
• Molecular Formula: C33H35N9O4S
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.25
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(-c3nn[nH]n3)cn1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C33H35N9O4S/c1-20-8-6-9-21(2)29(20)27-15-28-36-32(35-27)39-47(44,45)26-11-7-10-22(14-26)31(43)42(25(19-46-28)16-33(3,4)5)18-24-13-12-23(17-34-24)30-37-40-41-38-30/h6-15,17,25H,16,18-19H2,1-5H3,(H,35,36,39)(H,37,38,40,41)/t25-/m1/s1
• InChIKey: QPXFQLCTHYFYEG-RUZDIDTESA-N
• XLogP: 4.98
• TPSA: 168.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 171465439) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(-c3nn[nH]n3)cn1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is QPXFQLCTHYFYEG-RUZDIDTESA-N. The full InChI is InChI=1S/C33H35N9O4S/c1-20-8-6-9-21(2)29(20)27-15-28-36-32(35-27)39-47(44,45)26-11-7-10-22(14-26)31(43)42(25(19-46-28)16-33(3,4)5)18-24-13-12-23(17-34-24)30-37-40-41-38-30/h6-15,17,25H,16,18-19H2,1-5H3,(H,35,36,39)(H,37,38,40,41)/t25-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 653.77 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[5-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 171465439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).