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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C49H65NO6 — CID 5046085

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 5046085) has the molecular formula C49H65NO6 and a molecular weight of 764.06 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 5046085
• Molecular Formula: C49H65NO6
• Molecular Weight: 764.06 g/mol
• Exact Mass: 763.48
• 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C49H65NO6/c1-31-12-11-22-46(6)39(37-20-16-32(26-36(51)19-15-31)27-38(37)41(52)33-13-9-8-10-14-33)21-23-48(46,55)30-50(29-34-17-18-35-28-40(34)44(35,2)3)42(53)49-25-24-47(7,43(54)56-49)45(49,4)5/h8-10,12-14,16,20,27,34-36,39-40,51,55H,11,15,17-19,21-26,28-30H2,1-7H3
• InChIKey: WHMIZFOPQXGBFM-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.06
LogP ≤ 5	8.98
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-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 5046085) 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is WHMIZFOPQXGBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65NO6/c1-31-12-11-22-46(6)39(37-20-16-32(26-36(51)19-15-31)27-38(37)41(52)33-13-9-8-10-14-33)21-23-48(46,55)30-50(29-34-17-18-35-28-40(34)44(35,2)3)42(53)49-25-24-47(7,43(54)56-49)45(49,4)5/h8-10,12-14,16,20,27,34-36,39-40,51,55H,11,15,17-19,21-26,28-30H2,1-7H3.

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 764.06 g/mol, XLogP of 8.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 5046085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).