(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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

C32H40N4O5S — CID 170417320

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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-(3-methoxycyclobutyl)-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 170417320) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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-(3-methoxycyclobutyl)-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: 170417320
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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: COC1CC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)C1
• InChI: InChI=1S/C32H40N4O5S/c1-19-10-8-11-20(2)27(19)28-21(3)29-34-31(33-28)35-42(38,39)26-13-9-12-22(14-26)30(37)36(23-15-25(16-23)40-7)24(18-41-29)17-32(4,5)6/h8-14,23-25H,15-18H2,1-7H3,(H,33,34,35)/t23?,24-,25?/m1/s1
• InChIKey: HFUUDEQDNVAJSI-OADZCNSWSA-N
• XLogP: 5.69
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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-(3-methoxycyclobutyl)-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 170417320) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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-(3-methoxycyclobutyl)-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-(3-methoxycyclobutyl)-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 COC1CC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)C1.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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 HFUUDEQDNVAJSI-OADZCNSWSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-19-10-8-11-20(2)27(19)28-21(3)29-34-31(33-28)35-42(38,39)26-13-9-12-22(14-26)30(37)36(23-15-25(16-23)40-7)24(18-41-29)17-32(4,5)6/h8-14,23-25H,15-18H2,1-7H3,(H,33,34,35)/t23?,24-,25?/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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-(3-methoxycyclobutyl)-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 592.76 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 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-(3-methoxycyclobutyl)-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 170417320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).