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

C32H41N5O5S — CID 170401638

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 170401638) has the molecular formula C32H41N5O5S and a molecular weight of 607.78 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 170401638
• Molecular Formula: C32H41N5O5S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.28
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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(n1)C(=O)N(C1CC(C(C)(C)O)C1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C32H41N5O5S/c1-19-10-8-11-20(2)28(19)25-16-26-35-30(34-25)36-43(40,41)27-13-9-12-24(33-27)29(38)37(22-14-21(15-22)32(6,7)39)23(18-42-26)17-31(3,4)5/h8-13,16,21-23,39H,14-15,17-18H2,1-7H3,(H,34,35,36)/t21?,22?,23-/m1/s1
• InChIKey: GZGSFQNSAIRQCF-XPPIMPSXSA-N
• XLogP: 5.15
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 170401638) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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(n1)C(=O)N(C1CC(C(C)(C)O)C1)[C@H](CC(C)(C)C)CO2.

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

The InChIKey is GZGSFQNSAIRQCF-XPPIMPSXSA-N. The full InChI is InChI=1S/C32H41N5O5S/c1-19-10-8-11-20(2)28(19)25-16-26-35-30(34-25)36-43(40,41)27-13-9-12-24(33-27)29(38)37(22-14-21(15-22)32(6,7)39)23(18-42-26)17-31(3,4)5/h8-13,16,21-23,39H,14-15,17-18H2,1-7H3,(H,34,35,36)/t21?,22?,23-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 607.78 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 170401638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).