(11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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

C40H52N6O4S — CID 170417630

About (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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 170417630) has the molecular formula C40H52N6O4S and a molecular weight of 712.96 g/mol. Its IUPAC name is (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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: 170417630
• Molecular Formula: C40H52N6O4S
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.38
• IUPAC Name: (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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: Cc1cccc(CC(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1cccc(N(C)C(C)C)n1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C40H52N6O4S/c1-25(2)20-29-15-11-14-27(5)35(29)36-28(6)37-43-39(42-36)44-51(48,49)33-18-12-16-30(21-33)38(47)46(32(24-50-37)22-40(7,8)9)23-31-17-13-19-34(41-31)45(10)26(3)4/h11-19,21,25-26,32H,20,22-24H2,1-10H3,(H,42,43,44)/t32-/m1/s1
• InChIKey: DVKALEKXNSGGDZ-JGCGQSQUSA-N
• XLogP: 7.84
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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 170417630) is (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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 Cc1cccc(CC(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1cccc(N(C)C(C)C)n1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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 DVKALEKXNSGGDZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H52N6O4S/c1-25(2)20-29-15-11-14-27(5)35(29)36-28(6)37-43-39(42-36)44-51(48,49)33-18-12-16-30(21-33)38(47)46(32(24-50-37)22-40(7,8)9)23-31-17-13-19-34(41-31)45(10)26(3)4/h11-19,21,25-26,32H,20,22-24H2,1-10H3,(H,42,43,44)/t32-/m1/s1.

What are the key properties of (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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 712.96 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(2,2-dimethylpropyl)-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[[6-[methyl(propan-2-yl)amino]-2-pyridinyl]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 170417630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).