(11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one

C26H32N4O4S — CID 155705951

IUPAC(11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)C1=CC=CC(C(=O)N[C@H](CC(C)C)CO2)C1C
InChIInChI=1S/C26H32N4O4S/c1-15(2)12-19-14-34-23-13-21(24-16(3)8-6-9-17(24)4)28-26(29-23)30-35(32,33)22-11-7-10-20(18(22)5)25(31)27-19/h6-11,13,15,18-20H,12,14H2,1-5H3,(H,27,31)(H,28,29,30)/t18?,19-,20?/m1/s1
InChIKeyBLSFJTAEUVBPPZ-IOJLRTSASA-N
MW496.63 g/mol
LogP4.13
Rot. Bonds3

About (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one

(11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one (PubChem CID 155705951) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one
PubChem CID155705951
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)C1=CC=CC(C(=O)N[C@H](CC(C)C)CO2)C1C
InChIInChI=1S/C26H32N4O4S/c1-15(2)12-19-14-34-23-13-21(24-16(3)8-6-9-17(24)4)28-26(29-23)30-35(32,33)22-11-7-10-20(18(22)5)25(31)27-19/h6-11,13,15,18-20H,12,14H2,1-5H3,(H,27,31)(H,28,29,30)/t18?,19-,20?/m1/s1
InChIKeyBLSFJTAEUVBPPZ-IOJLRTSASA-N
XLogP4.13
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one with MolForge

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Launch Full Analysis

Related Compounds

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170413165
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one
CID 163243483
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,15,18-pentazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170412281
(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-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-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 170416938
(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
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 170407412
(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
(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide
CID 170413639
(11R)-12-(cyclobutylmethyl)-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 170405977
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 170409236
(11R)-6-(2,6-dimethylcyclohexen-1-yl)-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 163243935

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one (CID 155705951) is (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)C1=CC=CC(C(=O)N[C@H](CC(C)C)CO2)C1C.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one?
The InChIKey is BLSFJTAEUVBPPZ-IOJLRTSASA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-15(2)12-19-14-34-23-13-21(24-16(3)8-6-9-17(24)4)28-26(29-23)30-35(32,33)22-11-7-10-20(18(22)5)25(31)27-19/h6-11,13,15,18-20H,12,14H2,1-5H3,(H,27,31)(H,28,29,30)/t18?,19-,20?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one?
(11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one has a molecular weight of 496.63 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-18-methyl-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),15-pentaen-13-one is sourced from PubChem (CID 155705951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).