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

C48H56F3NO8 — CID 3451555

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

N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3451555) has the molecular formula C48H56F3NO8 and a molecular weight of 831.97 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 3451555
• Molecular Formula: C48H56F3NO8
• Molecular Weight: 831.97 g/mol
• Exact Mass: 831.40
• IUPAC Name: N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: COc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)C25CCC(C)(C(=O)O2)C5(C)C)C3(C)CCC(O)C4)cc1
• InChI: InChI=1S/C48H56F3NO8/c1-40(2)43(5)21-24-47(40,60-39(43)56)38(55)52(27-29-7-11-33(12-8-29)59-48(49,50)51)28-45(57)20-17-36-42(45,4)19-16-35-41(3)18-15-31(53)25-44(41)22-23-46(35,36)34(26-44)37(54)30-9-13-32(58-6)14-10-30/h7-14,22-23,26,31,35-36,53,57H,15-21,24-25,27-28H2,1-6H3
• InChIKey: HFQVTTOJMMXDDL-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.97
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3451555) is N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)C25CCC(C)(C(=O)O2)C5(C)C)C3(C)CCC(O)C4)cc1.

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

The InChIKey is HFQVTTOJMMXDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F3NO8/c1-40(2)43(5)21-24-47(40,60-39(43)56)38(55)52(27-29-7-11-33(12-8-29)59-48(49,50)51)28-45(57)20-17-36-42(45,4)19-16-35-41(3)18-15-31(53)25-44(41)22-23-46(35,36)34(26-44)37(54)30-9-13-32(58-6)14-10-30/h7-14,22-23,26,31,35-36,53,57H,15-21,24-25,27-28H2,1-6H3.

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

N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 831.97 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3451555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).