N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C45H57ClFNO7 — CID 3272714

About N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3272714) has the molecular formula C45H57ClFNO7 and a molecular weight of 778.40 g/mol. Its IUPAC name is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 3272714
• Molecular Formula: C45H57ClFNO7
• Molecular Weight: 778.40 g/mol
• Exact Mass: 777.38
• IUPAC Name: N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C45H57ClFNO7/c1-28-9-7-18-42(4)35(32-16-14-29(23-30(49)15-13-28)24-33(32)38(50)25-34-36(46)11-6-12-37(34)47)17-19-44(42,53)27-48(26-31-10-8-22-54-31)39(51)45-21-20-43(5,40(52)55-45)41(45,2)3/h6,9,11-12,14,16,24,30-31,35,49,53H,7-8,10,13,15,17-23,25-27H2,1-5H3
• InChIKey: XMOJXWJLYKRARM-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.40
LogP ≤ 5	8.07
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3272714) is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is XMOJXWJLYKRARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57ClFNO7/c1-28-9-7-18-42(4)35(32-16-14-29(23-30(49)15-13-28)24-33(32)38(50)25-34-36(46)11-6-12-37(34)47)17-19-44(42,53)27-48(26-31-10-8-22-54-31)39(51)45-21-20-43(5,40(52)55-45)41(45,2)3/h6,9,11-12,14,16,24,30-31,35,49,53H,7-8,10,13,15,17-23,25-27H2,1-5H3.

What are the key properties of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 778.40 g/mol, XLogP of 8.07, 8 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3272714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).