(11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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

C44H56N6O4S — CID 170417723

About (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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 170417723) has the molecular formula C44H56N6O4S and a molecular weight of 765.04 g/mol. Its IUPAC name is (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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: 170417723
• Molecular Formula: C44H56N6O4S
• Molecular Weight: 765.04 g/mol
• Exact Mass: 764.41
• IUPAC Name: (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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(CC2CCCCC2)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncc(C3CCCCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C44H56N6O4S/c1-29-14-12-19-33(22-31-15-8-6-9-16-31)39(29)40-30(2)41-48-43(47-40)49-55(52,53)37-21-13-20-34(23-37)42(51)50(36(28-54-41)24-44(3,4)5)27-38-45-25-35(26-46-38)32-17-10-7-11-18-32/h12-14,19-21,23,25-26,31-32,36H,6-11,15-18,22,24,27-28H2,1-5H3,(H,47,48,49)/t36-/m1/s1
• InChIKey: CDQXMWNIABASOF-PSXMRANNSA-N
• XLogP: 9.36
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.04
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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 170417723) is (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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(CC2CCCCC2)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncc(C3CCCCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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 CDQXMWNIABASOF-PSXMRANNSA-N. The full InChI is InChI=1S/C44H56N6O4S/c1-29-14-12-19-33(22-31-15-8-6-9-16-31)39(29)40-30(2)41-48-43(47-40)49-55(52,53)37-21-13-20-34(23-37)42(51)50(36(28-54-41)24-44(3,4)5)27-38-45-25-35(26-46-38)32-17-10-7-11-18-32/h12-14,19-21,23,25-26,31-32,36H,6-11,15-18,22,24,27-28H2,1-5H3,(H,47,48,49)/t36-/m1/s1.

What are the key properties of (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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 765.04 g/mol, XLogP of 9.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-12-[(5-cyclohexylpyrimidin-2-yl)methyl]-11-(2,2-dimethylpropyl)-7-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 170417723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).