N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide

C37H45ClFNO5S2 — CID 4601840

About N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide (PubChem CID 4601840) has the molecular formula C37H45ClFNO5S2 and a molecular weight of 702.35 g/mol. Its IUPAC name is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide
• PubChem CID: 4601840
• Molecular Formula: C37H45ClFNO5S2
• Molecular Weight: 702.35 g/mol
• Exact Mass: 701.24
• IUPAC Name: N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide
• SMILES: CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C37H45ClFNO5S2/c1-4-18-40(47(44,45)32-9-6-19-46-32)23-36(43)15-12-31-34(36,3)14-11-30-33(2)13-10-24(41)21-35(33)16-17-37(30,31)26(22-35)29(42)20-25-27(38)7-5-8-28(25)39/h5-9,16-17,19,22,24,30-31,41,43H,4,10-15,18,20-21,23H2,1-3H3
• InChIKey: XJKLCYSDMJKYNT-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.35
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide?

The IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide (CID 4601840) is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide.

What is the SMILES notation for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide?

The canonical SMILES for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide?

The InChIKey is XJKLCYSDMJKYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFNO5S2/c1-4-18-40(47(44,45)32-9-6-19-46-32)23-36(43)15-12-31-34(36,3)14-11-30-33(2)13-10-24(41)21-35(33)16-17-37(30,31)26(22-35)29(42)20-25-27(38)7-5-8-28(25)39/h5-9,16-17,19,22,24,30-31,41,43H,4,10-15,18,20-21,23H2,1-3H3.

What are the key properties of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide?

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide has a molecular weight of 702.35 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 4601840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).