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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide

C46H53ClFNO6S — CID 4049476

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 4049476) has the molecular formula C46H53ClFNO6S and a molecular weight of 802.45 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide.

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 4049476
• Molecular Formula: C46H53ClFNO6S
• Molecular Weight: 802.45 g/mol
• Exact Mass: 801.33
• 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: COc1ccc(CC(=O)N(CCc2cccs2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC
• InChI: InChI=1S/C46H53ClFNO6S/c1-42-16-12-30(50)26-44(42)19-20-46(33(27-44)36(51)25-32-34(47)8-5-9-35(32)48)39(42)13-17-43(2)40(46)14-18-45(43,53)28-49(21-15-31-7-6-22-56-31)41(52)24-29-10-11-37(54-3)38(23-29)55-4/h5-11,19-20,22-23,27,30,39-40,50,53H,12-18,21,24-26,28H2,1-4H3
• InChIKey: SQUZHIAMSTYXGA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.45
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide (CID 4049476) 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide.

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide is COc1ccc(CC(=O)N(CCc2cccs2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC.

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is SQUZHIAMSTYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClFNO6S/c1-42-16-12-30(50)26-44(42)19-20-46(33(27-44)36(51)25-32-34(47)8-5-9-35(32)48)39(42)13-17-43(2)40(46)14-18-45(43,53)28-49(21-15-31-7-6-22-56-31)41(52)24-29-10-11-37(54-3)38(23-29)55-4/h5-11,19-20,22-23,27,30,39-40,50,53H,12-18,21,24-26,28H2,1-4H3.

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 802.45 g/mol, XLogP of 8.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 4049476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).