(11R)-12-cyclobutyl-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 hydrogen

C30H38N4O4S — CID 163245548

IUPAC(11R)-12-cyclobutyl-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 hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC1)[C@H](CC(C)(C)C)CO2.[H][H]
InChIInChI=1S/C30H36N4O4S.H2/c1-19-9-6-10-20(2)27(19)25-16-26-32-29(31-25)33-39(36,37)24-14-7-11-21(15-24)28(35)34(22-12-8-13-22)23(18-38-26)17-30(3,4)5;/h6-7,9-11,14-16,22-23H,8,12-13,17-18H2,1-5H3,(H,31,32,33);1H/t23-;/m1./s1
InChIKeyVJEPCRCJLNIBCS-GNAFDRTKSA-N
MW550.73 g/mol
LogP6.00
Rot. Bonds3

About (11R)-12-cyclobutyl-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 hydrogen

(11R)-12-cyclobutyl-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 hydrogen (PubChem CID 163245548) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is (11R)-12-cyclobutyl-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 hydrogen.

Molecular Properties

Compound Name(11R)-12-cyclobutyl-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 hydrogen
PubChem CID163245548
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name(11R)-12-cyclobutyl-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 hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC1)[C@H](CC(C)(C)C)CO2.[H][H]
InChIInChI=1S/C30H36N4O4S.H2/c1-19-9-6-10-20(2)27(19)25-16-26-32-29(31-25)33-39(36,37)24-14-7-11-21(15-24)28(35)34(22-12-8-13-22)23(18-38-26)17-30(3,4)5;/h6-7,9-11,14-16,22-23H,8,12-13,17-18H2,1-5H3,(H,31,32,33);1H/t23-;/m1./s1
InChIKeyVJEPCRCJLNIBCS-GNAFDRTKSA-N
XLogP6.00
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-12-cyclobutyl-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 hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-cyclobutyl-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 hydrogen?
The IUPAC name of (11R)-12-cyclobutyl-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 hydrogen (CID 163245548) is (11R)-12-cyclobutyl-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 hydrogen.
What is the SMILES notation for (11R)-12-cyclobutyl-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 hydrogen?
The canonical SMILES for (11R)-12-cyclobutyl-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 hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC1)[C@H](CC(C)(C)C)CO2.[H][H].
What is the InChIKey of (11R)-12-cyclobutyl-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 hydrogen?
The InChIKey is VJEPCRCJLNIBCS-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H36N4O4S.H2/c1-19-9-6-10-20(2)27(19)25-16-26-32-29(31-25)33-39(36,37)24-14-7-11-21(15-24)28(35)34(22-12-8-13-22)23(18-38-26)17-30(3,4)5;/h6-7,9-11,14-16,22-23H,8,12-13,17-18H2,1-5H3,(H,31,32,33);1H/t23-;/m1./s1.
What are the key properties of (11R)-12-cyclobutyl-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 hydrogen?
(11R)-12-cyclobutyl-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 hydrogen has a molecular weight of 550.73 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-cyclobutyl-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 hydrogen is sourced from PubChem (CID 163245548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).