N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C45H53F2NO6S — CID 3604379

About N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3604379) has the molecular formula C45H53F2NO6S and a molecular weight of 773.98 g/mol. Its IUPAC name is N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 3604379
• Molecular Formula: C45H53F2NO6S
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.36
• IUPAC Name: N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
• InChI: InChI=1S/C45H53F2NO6S/c1-28-8-6-18-42(4)35(33-14-11-29(24-31(49)13-10-28)25-34(33)38(50)30-12-15-36(46)37(47)26-30)16-19-44(42,53)27-48(22-17-32-9-7-23-55-32)39(51)45-21-20-43(5,40(52)54-45)41(45,2)3/h7-9,11-12,14-15,23,25-26,31,35,49,53H,6,10,13,16-22,24,27H2,1-5H3
• InChIKey: ATSBRKMSJOTKEN-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 104.14 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	773.98
LogP ≤ 5	8.49
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-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3604379) is N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.

What is the InChIKey of N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is ATSBRKMSJOTKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F2NO6S/c1-28-8-6-18-42(4)35(33-14-11-29(24-31(49)13-10-28)25-34(33)38(50)30-12-15-36(46)37(47)26-30)16-19-44(42,53)27-48(22-17-32-9-7-23-55-32)39(51)45-21-20-43(5,40(52)54-45)41(45,2)3/h7-9,11-12,14-15,23,25-26,31,35,49,53H,6,10,13,16-22,24,27H2,1-5H3.

What are the key properties of N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 773.98 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(3,4-difluorobenzoyl)-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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3604379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).