12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen

C30H30N4O4S — CID 163245777

IUPAC12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1Cc3ccccc3CC(CO2)C1.[H][H]
InChIInChI=1S/C30H28N4O4S.H2/c1-19-7-5-8-20(2)28(19)26-15-27-32-30(31-26)33-39(36,37)25-12-6-11-23(14-25)29(35)34-16-21(18-38-27)13-22-9-3-4-10-24(22)17-34;/h3-12,14-15,21H,13,16-18H2,1-2H3,(H,31,32,33);1H
InChIKeyRRFNWOKTBJYUCT-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.01
Rot. Bonds1

About 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen

12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen (PubChem CID 163245777) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
PubChem CID163245777
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1Cc3ccccc3CC(CO2)C1.[H][H]
InChIInChI=1S/C30H28N4O4S.H2/c1-19-7-5-8-20(2)28(19)26-15-27-32-30(31-26)33-39(36,37)25-12-6-11-23(14-25)29(35)34-16-21(18-38-27)13-22-9-3-4-10-24(22)17-34;/h3-12,14-15,21H,13,16-18H2,1-2H3,(H,31,32,33);1H
InChIKeyRRFNWOKTBJYUCT-UHFFFAOYSA-N
XLogP5.01
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen?
The IUPAC name of 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen (CID 163245777) is 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen?
The canonical SMILES for 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1Cc3ccccc3CC(CO2)C1.[H][H].
What is the InChIKey of 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen?
The InChIKey is RRFNWOKTBJYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S.H2/c1-19-7-5-8-20(2)28(19)26-15-27-32-30(31-26)33-39(36,37)25-12-6-11-23(14-25)29(35)34-16-21(18-38-27)13-22-9-3-4-10-24(22)17-34;/h3-12,14-15,21H,13,16-18H2,1-2H3,(H,31,32,33);1H.
What are the key properties of 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen?
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen has a molecular weight of 542.66 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen is sourced from PubChem (CID 163245777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).