N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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

C45H56F3NO7 — CID 3581420

About N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3581420) has the molecular formula C45H56F3NO7 and a molecular weight of 779.94 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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: 3581420
• Molecular Formula: C45H56F3NO7
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.40
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C45H56F3NO7/c1-28-9-7-18-41(4)36(34-16-14-29(23-32(50)15-13-28)24-35(34)37(51)30-10-6-11-31(25-30)45(46,47)48)17-19-43(41,54)27-49(26-33-12-8-22-55-33)38(52)44-21-20-42(5,39(53)56-44)40(44,2)3/h6,9-11,14,16,24-25,32-33,36,50,54H,7-8,12-13,15,17-23,26-27H2,1-5H3
• InChIKey: ZUAFBTNXPNVIGP-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	8.10
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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3581420) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c2cccc(C(F)(F)F)c2)CC(O)CC1.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 ZUAFBTNXPNVIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F3NO7/c1-28-9-7-18-41(4)36(34-16-14-29(23-32(50)15-13-28)24-35(34)37(51)30-10-6-11-31(25-30)45(46,47)48)17-19-43(41,54)27-49(26-33-12-8-22-55-33)38(52)44-21-20-42(5,39(53)56-44)40(44,2)3/h6,9-11,14,16,24-25,32-33,36,50,54H,7-8,12-13,15,17-23,26-27H2,1-5H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 779.94 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3581420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).