(11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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

C35H44N4O5S — CID 170404019

About (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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 170404019) has the molecular formula C35H44N4O5S and a molecular weight of 632.83 g/mol. Its IUPAC name is (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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: 170404019
• Molecular Formula: C35H44N4O5S
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.30
• IUPAC Name: (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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([C@H]1C[C@]13CC3C(C)(C)O)[C@H](CCC(C)(C)C)CO2
• InChI: InChI=1S/C35H44N4O5S/c1-21-10-8-11-22(2)30(21)26-17-29-37-32(36-26)38-45(42,43)25-13-9-12-23(16-25)31(40)39(24(20-44-29)14-15-33(3,4)5)28-19-35(28)18-27(35)34(6,7)41/h8-13,16-17,24,27-28,41H,14-15,18-20H2,1-7H3,(H,36,37,38)/t24-,27?,28+,35+/m1/s1
• InChIKey: QOYBNXYOUYQFAG-KFHNSBBASA-N
• XLogP: 6.14
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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 170404019) is (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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([C@H]1C[C@]13CC3C(C)(C)O)[C@H](CCC(C)(C)C)CO2.

What is the InChIKey of (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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 QOYBNXYOUYQFAG-KFHNSBBASA-N. The full InChI is InChI=1S/C35H44N4O5S/c1-21-10-8-11-22(2)30(21)26-17-29-37-32(36-26)38-45(42,43)25-13-9-12-23(16-25)31(40)39(24(20-44-29)14-15-33(3,4)5)28-19-35(28)18-27(35)34(6,7)41/h8-13,16-17,24,27-28,41H,14-15,18-20H2,1-7H3,(H,36,37,38)/t24-,27?,28+,35+/m1/s1.

What are the key properties of (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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 632.83 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-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 170404019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).