(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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

C32H41N5O6S — CID 170418816

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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 170418816) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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: 170418816
• Molecular Formula: C32H41N5O6S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.28
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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: COC(O)NC1CC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)C1
• InChI: InChI=1S/C32H41N5O6S/c1-19-9-7-10-20(2)28(19)26-16-27-35-30(34-26)36-44(40,41)25-12-8-11-21(13-25)29(38)37(24(18-43-27)17-32(3,4)5)23-14-22(15-23)33-31(39)42-6/h7-13,16,22-24,31,33,39H,14-15,17-18H2,1-6H3,(H,34,35,36)/t22?,23?,24-,31?/m1/s1
• InChIKey: OIIVGFBEQQRJFS-JVODNUNESA-N
• XLogP: 4.24
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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 170418816) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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 COC(O)NC1CC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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 OIIVGFBEQQRJFS-JVODNUNESA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-19-9-7-10-20(2)28(19)26-16-27-35-30(34-26)36-44(40,41)25-12-8-11-21(13-25)29(38)37(24(18-43-27)17-32(3,4)5)23-14-22(15-23)33-31(39)42-6/h7-13,16,22-24,31,33,39H,14-15,17-18H2,1-6H3,(H,34,35,36)/t22?,23?,24-,31?/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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 623.78 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[3-[[hydroxy(methoxy)methyl]amino]cyclobutyl]-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 170418816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).