(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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

C36H48N4O5S — CID 170422505

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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 170422505) has the molecular formula C36H48N4O5S and a molecular weight of 648.87 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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: 170422505
• Molecular Formula: C36H48N4O5S
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.33
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(C1CCC(C(C)(C)O)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C36H48N4O5S/c1-22-11-9-12-23(2)30(22)31-24(3)32-38-34(37-31)39-46(43,44)29-14-10-13-25(19-29)33(41)40(28(21-45-32)20-35(4,5)6)27-17-15-26(16-18-27)36(7,8)42/h9-14,19,26-28,42H,15-18,20-21H2,1-8H3,(H,37,38,39)/t26?,27?,28-/m1/s1
• InChIKey: LQNNVWKXTQMVPM-KGRUDDIFSA-N
• XLogP: 6.84
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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 170422505) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(C1CCC(C(C)(C)O)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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 LQNNVWKXTQMVPM-KGRUDDIFSA-N. The full InChI is InChI=1S/C36H48N4O5S/c1-22-11-9-12-23(2)30(22)31-24(3)32-38-34(37-31)39-46(43,44)29-14-10-13-25(19-29)33(41)40(28(21-45-32)20-35(4,5)6)27-17-15-26(16-18-27)36(7,8)42/h9-14,19,26-28,42H,15-18,20-21H2,1-8H3,(H,37,38,39)/t26?,27?,28-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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 648.87 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-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 170422505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).