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-propylmethanesulfonamide

C38H45ClF3NO6S — CID 3638302

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-propylmethanesulfonamide
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O
InChIInChI=1S/C38H45ClF3NO6S/c1-5-19-43(50(4,47)48)23-37(46)18-16-31-28-12-9-25(20-27(44)11-8-24(2)7-6-17-36(31,37)3)21-29(28)35(45)34-15-14-33(49-34)30-22-26(38(40,41)42)10-13-32(30)39/h7,9-10,12-15,21-22,27,31,44,46H,5-6,8,11,16-20,23H2,1-4H3
InChIKeyIJEKPHOHHFJYOF-UHFFFAOYSA-N
MW736.29 g/mol
LogP8.56
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-propylmethanesulfonamide

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-propylmethanesulfonamide (PubChem CID 3638302) has the molecular formula C38H45ClF3NO6S and a molecular weight of 736.29 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-propylmethanesulfonamide.

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-propylmethanesulfonamide
PubChem CID3638302
Molecular FormulaC38H45ClF3NO6S
Molecular Weight736.29 g/mol
Exact Mass735.26
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-propylmethanesulfonamide
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O
InChIInChI=1S/C38H45ClF3NO6S/c1-5-19-43(50(4,47)48)23-37(46)18-16-31-28-12-9-25(20-27(44)11-8-24(2)7-6-17-36(31,37)3)21-29(28)35(45)34-15-14-33(49-34)30-22-26(38(40,41)42)10-13-32(30)39/h7,9-10,12-15,21-22,27,31,44,46H,5-6,8,11,16-20,23H2,1-4H3
InChIKeyIJEKPHOHHFJYOF-UHFFFAOYSA-N
XLogP8.56
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.29
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-propylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propylmethanesulfonamide?
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-propylmethanesulfonamide (CID 3638302) 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-propylmethanesulfonamide.
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-propylmethanesulfonamide?
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-propylmethanesulfonamide is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C)S(C)(=O)=O.
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-propylmethanesulfonamide?
The InChIKey is IJEKPHOHHFJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClF3NO6S/c1-5-19-43(50(4,47)48)23-37(46)18-16-31-28-12-9-25(20-27(44)11-8-24(2)7-6-17-36(31,37)3)21-29(28)35(45)34-15-14-33(49-34)30-22-26(38(40,41)42)10-13-32(30)39/h7,9-10,12-15,21-22,27,31,44,46H,5-6,8,11,16-20,23H2,1-4H3.
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-propylmethanesulfonamide?
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-propylmethanesulfonamide has a molecular weight of 736.29 g/mol, XLogP of 8.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-propylmethanesulfonamide is sourced from PubChem (CID 3638302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).