(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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

C31H38N4O4S — CID 170403047

IUPAC(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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[C@H](CC(C)C)[C@@H](C1CCCCC1)O2
InChIInChI=1S/C31H38N4O4S/c1-19(2)16-26-29(22-12-6-5-7-13-22)39-27-18-25(28-20(3)10-8-11-21(28)4)33-31(34-27)35-40(37,38)24-15-9-14-23(17-24)30(36)32-26/h8-11,14-15,17-19,22,26,29H,5-7,12-13,16H2,1-4H3,(H,32,36)(H,33,34,35)/t26-,29-/m1/s1
InChIKeySZXOKYLCJMJQEQ-GGXMVOPNSA-N
MW562.74 g/mol
LogP6.05
Rot. Bonds4

About (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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

(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170403047) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 CID170403047
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Name(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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[C@H](CC(C)C)[C@@H](C1CCCCC1)O2
InChIInChI=1S/C31H38N4O4S/c1-19(2)16-26-29(22-12-6-5-7-13-22)39-27-18-25(28-20(3)10-8-11-21(28)4)33-31(34-27)35-40(37,38)24-15-9-14-23(17-24)30(36)32-26/h8-11,14-15,17-19,22,26,29H,5-7,12-13,16H2,1-4H3,(H,32,36)(H,33,34,35)/t26-,29-/m1/s1
InChIKeySZXOKYLCJMJQEQ-GGXMVOPNSA-N
XLogP6.05
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170403047) is (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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](CC(C)C)[C@@H](C1CCCCC1)O2.
What is the InChIKey of (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 SZXOKYLCJMJQEQ-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-19(2)16-26-29(22-12-6-5-7-13-22)39-27-18-25(28-20(3)10-8-11-21(28)4)33-31(34-27)35-40(37,38)24-15-9-14-23(17-24)30(36)32-26/h8-11,14-15,17-19,22,26,29H,5-7,12-13,16H2,1-4H3,(H,32,36)(H,33,34,35)/t26-,29-/m1/s1.
What are the key properties of (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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?
(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 562.74 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170403047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).