N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide

C40H47ClF3NO7S — CID 4089141

IUPACN-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
InChIInChI=1S/C40H47ClF3NO7S/c1-25-6-4-17-38(2)33(16-18-39(38,48)24-45(53(3,49)50)23-29-7-5-19-51-29)30-12-9-26(20-28(46)11-8-25)21-31(30)37(47)36-15-14-35(52-36)32-22-27(40(42,43)44)10-13-34(32)41/h6,9-10,12-15,21-22,28-29,33,46,48H,4-5,7-8,11,16-20,23-24H2,1-3H3
InChIKeyVOILIIRVDBJTRQ-UHFFFAOYSA-N
MW778.33 g/mol
LogP8.33
Rot. Bonds8

About N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide

N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide (PubChem CID 4089141) has the molecular formula C40H47ClF3NO7S and a molecular weight of 778.33 g/mol. Its IUPAC name is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
PubChem CID4089141
Molecular FormulaC40H47ClF3NO7S
Molecular Weight778.33 g/mol
Exact Mass777.27
IUPAC NameN-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
InChIInChI=1S/C40H47ClF3NO7S/c1-25-6-4-17-38(2)33(16-18-39(38,48)24-45(53(3,49)50)23-29-7-5-19-51-29)30-12-9-26(20-28(46)11-8-25)21-31(30)37(47)36-15-14-35(52-36)32-22-27(40(42,43)44)10-13-34(32)41/h6,9-10,12-15,21-22,28-29,33,46,48H,4-5,7-8,11,16-20,23-24H2,1-3H3
InChIKeyVOILIIRVDBJTRQ-UHFFFAOYSA-N
XLogP8.33
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.33
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide (CID 4089141) is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.
What is the InChIKey of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
The InChIKey is VOILIIRVDBJTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF3NO7S/c1-25-6-4-17-38(2)33(16-18-39(38,48)24-45(53(3,49)50)23-29-7-5-19-51-29)30-12-9-26(20-28(46)11-8-25)21-31(30)37(47)36-15-14-35(52-36)32-22-27(40(42,43)44)10-13-34(32)41/h6,9-10,12-15,21-22,28-29,33,46,48H,4-5,7-8,11,16-20,23-24H2,1-3H3.
What are the key properties of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide has a molecular weight of 778.33 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 4089141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).