(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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

C35H42N6O5S — CID 171464820

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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 171464820) has the molecular formula C35H42N6O5S and a molecular weight of 658.83 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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: 171464820
• Molecular Formula: C35H42N6O5S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.29
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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(Cc1ncc(OC(C)C)c(C)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C35H42N6O5S/c1-21(2)46-29-18-36-30(37-24(29)5)19-41-26(17-35(6,7)8)20-45-31-16-28(32-22(3)11-9-12-23(32)4)38-34(39-31)40-47(43,44)27-14-10-13-25(15-27)33(41)42/h9-16,18,21,26H,17,19-20H2,1-8H3,(H,38,39,40)/t26-/m1/s1
• InChIKey: ZVXSEWKMRDVFID-AREMUKBSSA-N
• XLogP: 6.29
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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 171464820) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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(Cc1ncc(OC(C)C)c(C)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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 ZVXSEWKMRDVFID-AREMUKBSSA-N. The full InChI is InChI=1S/C35H42N6O5S/c1-21(2)46-29-18-36-30(37-24(29)5)19-41-26(17-35(6,7)8)20-45-31-16-28(32-22(3)11-9-12-23(32)4)38-34(39-31)40-47(43,44)27-14-10-13-25(15-27)33(41)42/h9-16,18,21,26H,17,19-20H2,1-8H3,(H,38,39,40)/t26-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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 658.83 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-methyl-5-propan-2-yloxypyrimidin-2-yl)methyl]-2,2-dioxo-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 171464820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).