4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one

C34H44N4O3S — CID 163244746

About 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one

4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one (PubChem CID 163244746) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one
• PubChem CID: 163244746
• Molecular Formula: C34H44N4O3S
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.31
• IUPAC Name: 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one
• SMILES: COC1c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N1CC1CCC(=O)CC1
• InChI: InChI=1S/C34H44N4O3S/c1-22-9-7-10-23(2)31(22)29-18-30-36-33(35-29)37-42-28-12-8-11-25(17-28)32(40-6)38(20-24-13-15-27(39)16-14-24)26(21-41-30)19-34(3,4)5/h7-12,17-18,24,26,32H,13-16,19-21H2,1-6H3,(H,35,36,37)/t26-,32?/m1/s1
• InChIKey: UXOSGZIUZKWMHT-PSPFREQMSA-N
• XLogP: 7.78
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one?

The IUPAC name of 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one (CID 163244746) is 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one.

What is the SMILES notation for 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one?

The canonical SMILES for 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one is COC1c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N1CC1CCC(=O)CC1.

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

The InChIKey is UXOSGZIUZKWMHT-PSPFREQMSA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-22-9-7-10-23(2)31(22)29-18-30-36-33(35-29)37-42-28-12-8-11-25(17-28)32(40-6)38(20-24-13-15-27(39)16-14-24)26(21-41-30)19-34(3,4)5/h7-12,17-18,24,26,32H,13-16,19-21H2,1-6H3,(H,35,36,37)/t26-,32?/m1/s1.

What are the key properties of 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one?

4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one has a molecular weight of 588.82 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 163244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).