Artefenomel mesylate

C29H43NO8S — CID 25256739

IUPAC—
SMILESCS(=O)(=O)O.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
InChIInChI=1S/C28H39NO5.CH4O3S/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-5(2,3)4/h1-4,20-21,23-25H,5-19H2;1H3,(H,2,3,4)
InChIKeyWQAWGRIICHFPFL-UHFFFAOYSA-N
MW565.73 g/mol
LogP4.39
Rot. Bonds5

About Artefenomel mesylate

Artefenomel mesylate (PubChem CID 25256739) has the molecular formula C29H43NO8S and a molecular weight of 565.73 g/mol.

Molecular Properties

Compound NameArtefenomel mesylate
PubChem CID25256739
Molecular FormulaC29H43NO8S
Molecular Weight565.73 g/mol
Exact Mass565.27
IUPAC Name—
SMILESCS(=O)(=O)O.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
InChIInChI=1S/C28H39NO5.CH4O3S/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-5(2,3)4/h1-4,20-21,23-25H,5-19H2;1H3,(H,2,3,4)
InChIKeyWQAWGRIICHFPFL-UHFFFAOYSA-N
XLogP4.39
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Artefenomel mesylate?
The IUPAC name of Artefenomel mesylate (CID 25256739) is not available.
What is the SMILES notation for Artefenomel mesylate?
The canonical SMILES for Artefenomel mesylate is CS(=O)(=O)O.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1.
What is the InChIKey of Artefenomel mesylate?
The InChIKey is WQAWGRIICHFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5.CH4O3S/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-5(2,3)4/h1-4,20-21,23-25H,5-19H2;1H3,(H,2,3,4).
What are the key properties of Artefenomel mesylate?
Artefenomel mesylate has a molecular weight of 565.73 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Artefenomel mesylate is sourced from PubChem (CID 25256739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).