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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C46H55ClFNO6S — CID 4186314

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4186314) has the molecular formula C46H55ClFNO6S and a molecular weight of 804.46 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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4186314
• Molecular Formula: C46H55ClFNO6S
• Molecular Weight: 804.46 g/mol
• Exact Mass: 803.34
• 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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC12CCC(C(=O)N(CCc3cccs3)CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
• InChI: InChI=1S/C46H55ClFNO6S/c1-39(2)42(5)18-21-46(39,55-38(42)53)37(52)49(22-14-29-8-7-23-56-29)27-44(54)17-13-36-41(44,4)16-12-35-40(3)15-11-28(50)25-43(40)19-20-45(35,36)31(26-43)34(51)24-30-32(47)9-6-10-33(30)48/h6-10,19-20,23,26,28,35-36,50,54H,11-18,21-22,24-25,27H2,1-5H3
• InChIKey: QERLCAGKFGIFFX-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.46
LogP ≤ 5	8.44
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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4186314) 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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(CCc3cccs3)CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C.

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is QERLCAGKFGIFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClFNO6S/c1-39(2)42(5)18-21-46(39,55-38(42)53)37(52)49(22-14-29-8-7-23-56-29)27-44(54)17-13-36-41(44,4)16-12-35-40(3)15-11-28(50)25-43(40)19-20-45(35,36)31(26-43)34(51)24-30-32(47)9-6-10-33(30)48/h6-10,19-20,23,26,28,35-36,50,54H,11-18,21-22,24-25,27H2,1-5H3.

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 804.46 g/mol, XLogP of 8.44, 9 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]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4186314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).