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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C43H55ClFNO6 — CID 4133863

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-propyl-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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4133863) has the molecular formula C43H55ClFNO6 and a molecular weight of 736.37 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-propyl-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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4133863
• Molecular Formula: C43H55ClFNO6
• Molecular Weight: 736.37 g/mol
• Exact Mass: 735.37
• 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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C43H55ClFNO6/c1-7-22-46(37(49)43-21-20-41(6,38(50)52-43)39(43,3)4)26-42(51)19-17-33-30-16-14-28(23-29(47)15-13-27(2)10-9-18-40(33,42)5)24-31(30)36(48)25-32-34(44)11-8-12-35(32)45/h8,10-12,14,16,24,29,33,47,51H,7,9,13,15,17-23,25-26H2,1-6H3
• InChIKey: RTIHWDGFTPIEFC-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.37
LogP ≤ 5	8.30
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4133863) 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-propyl-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-propyl-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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C.

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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is RTIHWDGFTPIEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55ClFNO6/c1-7-22-46(37(49)43-21-20-41(6,38(50)52-43)39(43,3)4)26-42(51)19-17-33-30-16-14-28(23-29(47)15-13-27(2)10-9-18-40(33,42)5)24-31(30)36(48)25-32-34(44)11-8-12-35(32)45/h8,10-12,14,16,24,29,33,47,51H,7,9,13,15,17-23,25-26H2,1-6H3.

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-propyl-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-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 736.37 g/mol, XLogP of 8.30, 8 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4133863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).