N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide

C44H45ClF3NO6S3 — CID 3499662

About N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide

N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide (PubChem CID 3499662) has the molecular formula C44H45ClF3NO6S3 and a molecular weight of 872.49 g/mol. Its IUPAC name is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
• PubChem CID: 3499662
• Molecular Formula: C44H45ClF3NO6S3
• Molecular Weight: 872.49 g/mol
• Exact Mass: 871.20
• IUPAC Name: N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C44H45ClF3NO6S3/c1-39-15-11-28(50)24-41(39)18-19-43(31(25-41)38(51)34-10-9-33(55-34)30-23-27(44(46,47)48)7-8-32(30)45)35(39)12-16-40(2)36(43)13-17-42(40,52)26-49(20-14-29-5-3-21-56-29)58(53,54)37-6-4-22-57-37/h3-10,18-19,21-23,25,28,35-36,50,52H,11-17,20,24,26H2,1-2H3
• InChIKey: QATDZRKSJSZMOL-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.49
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

The IUPAC name of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide (CID 3499662) is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

The canonical SMILES for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

The InChIKey is QATDZRKSJSZMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClF3NO6S3/c1-39-15-11-28(50)24-41(39)18-19-43(31(25-41)38(51)34-10-9-33(55-34)30-23-27(44(46,47)48)7-8-32(30)45)35(39)12-16-40(2)36(43)13-17-42(40,52)26-49(20-14-29-5-3-21-56-29)58(53,54)37-6-4-22-57-37/h3-10,18-19,21-23,25,28,35-36,50,52H,11-17,20,24,26H2,1-2H3.

What are the key properties of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide?

N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide has a molecular weight of 872.49 g/mol, XLogP of 10.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 3499662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).