(11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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

C40H47N5O4S — CID 171464545

IUPAC(11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cccc(C3=CCC(C)(C)CC3)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C40H47N5O4S/c1-26-11-8-12-27(2)36(26)34-22-35-43-38(42-34)44-50(47,48)32-15-9-13-29(21-32)37(46)45(31(25-49-35)23-39(3,4)5)24-30-14-10-16-33(41-30)28-17-19-40(6,7)20-18-28/h8-17,21-22,31H,18-20,23-25H2,1-7H3,(H,42,43,44)/t31-/m1/s1
InChIKeyLMGOIPMKROCNFP-WJOKGBTCSA-N
MW693.91 g/mol
LogP8.39
Rot. Bonds5

About (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 171464545) has the molecular formula C40H47N5O4S and a molecular weight of 693.91 g/mol. Its IUPAC name is (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 CID171464545
Molecular FormulaC40H47N5O4S
Molecular Weight693.91 g/mol
Exact Mass693.33
IUPAC Name(11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cccc(C3=CCC(C)(C)CC3)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C40H47N5O4S/c1-26-11-8-12-27(2)36(26)34-22-35-43-38(42-34)44-50(47,48)32-15-9-13-29(21-32)37(46)45(31(25-49-35)23-39(3,4)5)24-30-14-10-16-33(41-30)28-17-19-40(6,7)20-18-28/h8-17,21-22,31H,18-20,23-25H2,1-7H3,(H,42,43,44)/t31-/m1/s1
InChIKeyLMGOIPMKROCNFP-WJOKGBTCSA-N
XLogP8.39
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.91
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 171464545) is (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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(Cc1cccc(C3=CCC(C)(C)CC3)n1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 LMGOIPMKROCNFP-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H47N5O4S/c1-26-11-8-12-27(2)36(26)34-22-35-43-38(42-34)44-50(47,48)32-15-9-13-29(21-32)37(46)45(31(25-49-35)23-39(3,4)5)24-30-14-10-16-33(41-30)28-17-19-40(6,7)20-18-28/h8-17,21-22,31H,18-20,23-25H2,1-7H3,(H,42,43,44)/t31-/m1/s1.
What are the key properties of (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 693.91 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[6-(4,4-dimethylcyclohexen-1-yl)-2-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 171464545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).