(11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

C38H45N5O4S — CID 171464853

About (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464853) has the molecular formula C38H45N5O4S and a molecular weight of 667.88 g/mol. Its IUPAC name is (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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: 171464853
• Molecular Formula: C38H45N5O4S
• Molecular Weight: 667.88 g/mol
• Exact Mass: 667.32
• IUPAC Name: (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(C3CCCCC3)c1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C38H45N5O4S/c1-25-11-9-12-26(2)35(25)33-19-34-41-37(40-33)42-48(45,46)32-16-10-15-29(18-32)36(44)43(31(24-47-34)20-38(3,4)5)23-27-17-30(22-39-21-27)28-13-7-6-8-14-28/h9-12,15-19,21-22,28,31H,6-8,13-14,20,23-24H2,1-5H3,(H,40,41,42)/t31-/m1/s1
• InChIKey: MLFBBPZIOFHHIR-WJOKGBTCSA-N
• XLogP: 7.84
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.88
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464853) is (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(C3CCCCC3)c1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 MLFBBPZIOFHHIR-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H45N5O4S/c1-25-11-9-12-26(2)35(25)33-19-34-41-37(40-33)42-48(45,46)32-16-10-15-29(18-32)36(44)43(31(24-47-34)20-38(3,4)5)23-27-17-30(22-39-21-27)28-13-7-6-8-14-28/h9-12,15-19,21-22,28,31H,6-8,13-14,20,23-24H2,1-5H3,(H,40,41,42)/t31-/m1/s1.

What are the key properties of (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 667.88 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[(5-cyclohexyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).