(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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

C34H42N4O6S — CID 170407072

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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
SMILESCOCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(C2CCC(=O)CC2)C(=O)c2cccc(c2)S1(=O)=O
InChIInChI=1S/C34H42N4O6S/c1-22-9-7-10-23(2)31(22)29-18-30-36-33(35-29)37(21-43-6)45(41,42)28-12-8-11-24(17-28)32(40)38(25-13-15-27(39)16-14-25)26(20-44-30)19-34(3,4)5/h7-12,17-18,25-26H,13-16,19-21H2,1-6H3/t26-/m1/s1
InChIKeyDQGZQBGPDLHRPQ-AREMUKBSSA-N
MW634.80 g/mol
LogP5.71
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 170407072) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 CID170407072
Molecular FormulaC34H42N4O6S
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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
SMILESCOCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(C2CCC(=O)CC2)C(=O)c2cccc(c2)S1(=O)=O
InChIInChI=1S/C34H42N4O6S/c1-22-9-7-10-23(2)31(22)29-18-30-36-33(35-29)37(21-43-6)45(41,42)28-12-8-11-24(17-28)32(40)38(25-13-15-27(39)16-14-25)26(20-44-30)19-34(3,4)5/h7-12,17-18,25-26H,13-16,19-21H2,1-6H3/t26-/m1/s1
InChIKeyDQGZQBGPDLHRPQ-AREMUKBSSA-N
XLogP5.71
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 170407072) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 COCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(C2CCC(=O)CC2)C(=O)c2cccc(c2)S1(=O)=O.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 DQGZQBGPDLHRPQ-AREMUKBSSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-22-9-7-10-23(2)31(22)29-18-30-36-33(35-29)37(21-43-6)45(41,42)28-12-8-11-24(17-28)32(40)38(25-13-15-27(39)16-14-25)26(20-44-30)19-34(3,4)5/h7-12,17-18,25-26H,13-16,19-21H2,1-6H3/t26-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 634.80 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-2,2-dioxo-12-(4-oxocyclohexyl)-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 170407072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).