(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one

C26H29N5O4S — CID 170541253

IUPAC(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
SMILESCCN1C[C@@H]2C[C@H](C1)C(=O)Nc1cccc(c1)S(=O)(=O)Nc1nc(cc(-c3c(C)cccc3C)n1)O2
InChIInChI=1S/C26H29N5O4S/c1-4-31-14-18-11-20(15-31)35-23-13-22(24-16(2)7-5-8-17(24)3)28-26(29-23)30-36(33,34)21-10-6-9-19(12-21)27-25(18)32/h5-10,12-13,18,20H,4,11,14-15H2,1-3H3,(H,27,32)(H,28,29,30)/t18-,20+/m1/s1
InChIKeyQELDFUFNXQPCQX-QUCCMNQESA-N
MW507.62 g/mol
LogP3.60
Rot. Bonds2

About (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one

(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one (PubChem CID 170541253) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one.

Molecular Properties

Compound Name(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
PubChem CID170541253
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
SMILESCCN1C[C@@H]2C[C@H](C1)C(=O)Nc1cccc(c1)S(=O)(=O)Nc1nc(cc(-c3c(C)cccc3C)n1)O2
InChIInChI=1S/C26H29N5O4S/c1-4-31-14-18-11-20(15-31)35-23-13-22(24-16(2)7-5-8-17(24)3)28-26(29-23)30-36(33,34)21-10-6-9-19(12-21)27-25(18)32/h5-10,12-13,18,20H,4,11,14-15H2,1-3H3,(H,27,32)(H,28,29,30)/t18-,20+/m1/s1
InChIKeyQELDFUFNXQPCQX-QUCCMNQESA-N
XLogP3.60
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one with MolForge

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Related Compounds

(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 163246714
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
(15S)-17-(3,3-dimethylbutyl)-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
CID 174168352
(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
CID 174168486
(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
18-(cyclopropylmethyl)-12-(2,6-dimethylphenyl)-8,8-dioxo-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 170667344
(15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-2-yl-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
CID 174170119
12-(2,6-dimethylphenyl)-18-(3-methylbutyl)-8,8-dioxo-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 170667320
12-(2,6-dimethylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 169096468
12-(2,6-dimethylphenyl)-8,8-dioxo-18-(pyridin-2-ylmethyl)-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 167013855
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
(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

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
The IUPAC name of (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one (CID 170541253) is (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one.
What is the SMILES notation for (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
The canonical SMILES for (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one is CCN1C[C@@H]2C[C@H](C1)C(=O)Nc1cccc(c1)S(=O)(=O)Nc1nc(cc(-c3c(C)cccc3C)n1)O2.
What is the InChIKey of (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
The InChIKey is QELDFUFNXQPCQX-QUCCMNQESA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-4-31-14-18-11-20(15-31)35-23-13-22(24-16(2)7-5-8-17(24)3)28-26(29-23)30-36(33,34)21-10-6-9-19(12-21)27-25(18)32/h5-10,12-13,18,20H,4,11,14-15H2,1-3H3,(H,27,32)(H,28,29,30)/t18-,20+/m1/s1.
What are the key properties of (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one has a molecular weight of 507.62 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one is sourced from PubChem (CID 170541253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).