(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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

C36H44N6O6S — CID 163244105

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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 163244105) has the molecular formula C36H44N6O6S and a molecular weight of 688.85 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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: 163244105
• Molecular Formula: C36H44N6O6S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.30
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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: COCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(Cc2ncc(OC(C)C)cn2)C(=O)c2cccc(c2)S1(=O)=O
• InChI: InChI=1S/C36H44N6O6S/c1-23(2)48-28-18-37-31(38-19-28)20-41-27(17-36(5,6)7)21-47-32-16-30(33-24(3)11-9-12-25(33)4)39-35(40-32)42(22-46-8)49(44,45)29-14-10-13-26(15-29)34(41)43/h9-16,18-19,23,27H,17,20-22H2,1-8H3/t27-/m1/s1
• InChIKey: KEIIRRAZJUGEMA-HHHXNRCGSA-N
• XLogP: 5.98
• TPSA: 136.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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 163244105) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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 COCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(Cc2ncc(OC(C)C)cn2)C(=O)c2cccc(c2)S1(=O)=O.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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 KEIIRRAZJUGEMA-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H44N6O6S/c1-23(2)48-28-18-37-31(38-19-28)20-41-27(17-36(5,6)7)21-47-32-16-30(33-24(3)11-9-12-25(33)4)39-35(40-32)42(22-46-8)49(44,45)29-14-10-13-26(15-29)34(41)43/h9-16,18-19,23,27H,17,20-22H2,1-8H3/t27-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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 688.85 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 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)-3-(methoxymethyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)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 163244105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).