N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C48H59NO8 — CID 4275757

About N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4275757) has the molecular formula C48H59NO8 and a molecular weight of 778.00 g/mol. Its IUPAC name is N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4275757
• Molecular Formula: C48H59NO8
• Molecular Weight: 778.00 g/mol
• Exact Mass: 777.42
• IUPAC Name: N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4)CC(O)CCC(C)=CCCC32C)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c(OC)c1
• InChI: InChI=1S/C48H59NO8/c1-31-12-11-22-45(4)39(37-20-16-32(26-35(50)18-15-31)27-38(37)41(51)33-13-9-8-10-14-33)21-23-47(45,54)30-49(29-34-17-19-36(55-6)28-40(34)56-7)42(52)48-25-24-46(5,43(53)57-48)44(48,2)3/h8-10,12-14,16-17,19-20,27-28,35,39,50,54H,11,15,18,21-26,29-30H2,1-7H3
• InChIKey: UPYVABSYGKBGBR-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.00
LogP ≤ 5	8.12
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-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4275757) is N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4)CC(O)CCC(C)=CCCC32C)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c(OC)c1.

What is the InChIKey of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is UPYVABSYGKBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59NO8/c1-31-12-11-22-45(4)39(37-20-16-32(26-35(50)18-15-31)27-38(37)41(51)33-13-9-8-10-14-33)21-23-47(45,54)30-49(29-34-17-19-36(55-6)28-40(34)56-7)42(52)48-25-24-46(5,43(53)57-48)44(48,2)3/h8-10,12-14,16-17,19-20,27-28,35,39,50,54H,11,15,18,21-26,29-30H2,1-7H3.

What are the key properties of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 778.00 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4275757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).