(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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

C36H46N4O5S — CID 163245711

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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 163245711) has the molecular formula C36H46N4O5S and a molecular weight of 646.85 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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: 163245711
• Molecular Formula: C36H46N4O5S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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(C1CC3(C1)CC(C(C)(C)O)C3)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H46N4O5S/c1-22-10-8-11-23(2)31(22)29-15-30-38-33(37-29)39-46(43,44)28-13-9-12-24(14-28)32(41)40(27(21-45-30)18-34(3,4)5)26-19-36(20-26)16-25(17-36)35(6,7)42/h8-15,25-27,42H,16-21H2,1-7H3,(H,37,38,39)/t25?,26?,27-,36?/m1/s1
• InChIKey: JIBIURCADWXLGT-KYXBAHGVSA-N
• XLogP: 6.53
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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 163245711) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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(C1CC3(C1)CC(C(C)(C)O)C3)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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 JIBIURCADWXLGT-KYXBAHGVSA-N. The full InChI is InChI=1S/C36H46N4O5S/c1-22-10-8-11-23(2)31(22)29-15-30-38-33(37-29)39-46(43,44)28-13-9-12-24(14-28)32(41)40(27(21-45-30)18-34(3,4)5)26-19-36(20-26)16-25(17-36)35(6,7)42/h8-15,25-27,42H,16-21H2,1-7H3,(H,37,38,39)/t25?,26?,27-,36?/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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 646.85 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 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-[6-(2-hydroxypropan-2-yl)spiro[3.3]heptan-2-yl]-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 163245711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).