(10R,11R)-10-(4-tert-butylphenyl)-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

C35H40N4O4S — CID 170403539

IUPAC(10R,11R)-10-(4-tert-butylphenyl)-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](c1ccc(C(C)(C)C)cc1)O2
InChIInChI=1S/C35H40N4O4S/c1-21(2)18-29-32(24-14-16-26(17-15-24)35(5,6)7)43-30-20-28(31-22(3)10-8-11-23(31)4)37-34(38-30)39-44(41,42)27-13-9-12-25(19-27)33(40)36-29/h8-17,19-21,29,32H,18H2,1-7H3,(H,36,40)(H,37,38,39)/t29-,32-/m1/s1
InChIKeyVEKHUFSIQSLRMQ-QLWXXVCSSA-N
MW612.80 g/mol
LogP7.14
Rot. Bonds4

About (10R,11R)-10-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 170403539) has the molecular formula C35H40N4O4S and a molecular weight of 612.80 g/mol. Its IUPAC name is (10R,11R)-10-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CID170403539
Molecular FormulaC35H40N4O4S
Molecular Weight612.80 g/mol
Exact Mass612.28
IUPAC Name(10R,11R)-10-(4-tert-butylphenyl)-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](c1ccc(C(C)(C)C)cc1)O2
InChIInChI=1S/C35H40N4O4S/c1-21(2)18-29-32(24-14-16-26(17-15-24)35(5,6)7)43-30-20-28(31-22(3)10-8-11-23(31)4)37-34(38-30)39-44(41,42)27-13-9-12-25(19-27)33(40)36-29/h8-17,19-21,29,32H,18H2,1-7H3,(H,36,40)(H,37,38,39)/t29-,32-/m1/s1
InChIKeyVEKHUFSIQSLRMQ-QLWXXVCSSA-N
XLogP7.14
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10R,11R)-10-(4-tert-butylphenyl)-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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Related Compounds

(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
(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409862
(10S,11S)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409880
(10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409467
(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide
CID 174171316
(10S)-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]-10-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,11,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-one
CID 170416597
(10S)-6-(2,6-dimethylphenyl)-10-methyl-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 163243493
(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-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 170403169
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
(16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246063
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,16,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170412286
(11R)-6-(2,6-dimethylphenyl)-11-ethyl-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 163243727

Frequently Asked Questions

What is the IUPAC name of (10R,11R)-10-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 170403539) is (10R,11R)-10-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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](c1ccc(C(C)(C)C)cc1)O2.
What is the InChIKey of (10R,11R)-10-(4-tert-butylphenyl)-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 VEKHUFSIQSLRMQ-QLWXXVCSSA-N. The full InChI is InChI=1S/C35H40N4O4S/c1-21(2)18-29-32(24-14-16-26(17-15-24)35(5,6)7)43-30-20-28(31-22(3)10-8-11-23(31)4)37-34(38-30)39-44(41,42)27-13-9-12-25(19-27)33(40)36-29/h8-17,19-21,29,32H,18H2,1-7H3,(H,36,40)(H,37,38,39)/t29-,32-/m1/s1.
What are the key properties of (10R,11R)-10-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 612.80 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-10-(4-tert-butylphenyl)-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 170403539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).