N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide

C36H51NO5S2 — CID 4292729

IUPACN-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1
InChIInChI=1S/C36H51NO5S2/c1-26-9-7-19-35(2)33(17-20-36(35,40)25-37(44(3,41)42)21-18-30-12-8-22-43-30)31-16-14-27(23-29(38)15-13-26)24-32(31)34(39)28-10-5-4-6-11-28/h8-9,12,14,16,22,24,28-29,33,38,40H,4-7,10-11,13,15,17-21,23,25H2,1-3H3
InChIKeyOEJMVYYPENJVOD-UHFFFAOYSA-N
MW641.94 g/mol
LogP7.05
Rot. Bonds8

About N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (PubChem CID 4292729) has the molecular formula C36H51NO5S2 and a molecular weight of 641.94 g/mol. Its IUPAC name is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
PubChem CID4292729
Molecular FormulaC36H51NO5S2
Molecular Weight641.94 g/mol
Exact Mass641.32
IUPAC NameN-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1
InChIInChI=1S/C36H51NO5S2/c1-26-9-7-19-35(2)33(17-20-36(35,40)25-37(44(3,41)42)21-18-30-12-8-22-43-30)31-16-14-27(23-29(38)15-13-26)24-32(31)34(39)28-10-5-4-6-11-28/h8-9,12,14,16,22,24,28-29,33,38,40H,4-7,10-11,13,15,17-21,23,25H2,1-3H3
InChIKeyOEJMVYYPENJVOD-UHFFFAOYSA-N
XLogP7.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The IUPAC name of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (CID 4292729) is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The canonical SMILES for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1.
What is the InChIKey of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The InChIKey is OEJMVYYPENJVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO5S2/c1-26-9-7-19-35(2)33(17-20-36(35,40)25-37(44(3,41)42)21-18-30-12-8-22-43-30)31-16-14-27(23-29(38)15-13-26)24-32(31)34(39)28-10-5-4-6-11-28/h8-9,12,14,16,22,24,28-29,33,38,40H,4-7,10-11,13,15,17-21,23,25H2,1-3H3.
What are the key properties of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?
N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide has a molecular weight of 641.94 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 4292729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).