N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C43H54F3NO6 — CID 3454154

About N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3454154) has the molecular formula C43H54F3NO6 and a molecular weight of 737.90 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 3454154
• Molecular Formula: C43H54F3NO6
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.39
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C43H54F3NO6/c1-7-21-47(33(50)42-20-17-38(6,34(51)53-42)35(42,2)3)25-40(52)16-13-31-37(40,5)15-12-30-36(4)14-11-28(48)23-39(36)18-19-41(30,31)29(24-39)32(49)26-9-8-10-27(22-26)43(44,45)46/h8-10,18-19,22,24,28,30-31,48,52H,7,11-17,20-21,23,25H2,1-6H3
• InChIKey: LTWLXUXCDPICRM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	7.84
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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3454154) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is LTWLXUXCDPICRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F3NO6/c1-7-21-47(33(50)42-20-17-38(6,34(51)53-42)35(42,2)3)25-40(52)16-13-31-37(40,5)15-12-30-36(4)14-11-28(48)23-39(36)18-19-41(30,31)29(24-39)32(49)26-9-8-10-27(22-26)43(44,45)46/h8-10,18-19,22,24,28,30-31,48,52H,7,11-17,20-21,23,25H2,1-6H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 737.90 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3454154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).