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

C50H63NO6 — CID 4067029

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

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4067029) has the molecular formula C50H63NO6 and a molecular weight of 774.05 g/mol. Its IUPAC name is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4067029
• Molecular Formula: C50H63NO6
• Molecular Weight: 774.05 g/mol
• Exact Mass: 773.47
• IUPAC Name: N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1
• InChI: InChI=1S/C50H63NO6/c1-33-13-12-25-47(4)42(40-23-21-34(29-38(52)22-20-33)30-41(40)43(53)36-15-7-6-8-16-36)24-26-49(47,56)32-51(31-37-18-11-17-35-14-9-10-19-39(35)37)44(54)50-28-27-48(5,45(55)57-50)46(50,2)3/h9-11,13-14,17-19,21,23,30,36,38,42,52,56H,6-8,12,15-16,20,22,24-29,31-32H2,1-5H3
• InChIKey: URSDBKPRIQKFEE-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.05
LogP ≤ 5	9.79
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-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4067029) is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

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

The canonical SMILES for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1.

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

The InChIKey is URSDBKPRIQKFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63NO6/c1-33-13-12-25-47(4)42(40-23-21-34(29-38(52)22-20-33)30-41(40)43(53)36-15-7-6-8-16-36)24-26-49(47,56)32-51(31-37-18-11-17-35-14-9-10-19-39(35)37)44(54)50-28-27-48(5,45(55)57-50)46(50,2)3/h9-11,13-14,17-19,21,23,30,36,38,42,52,56H,6-8,12,15-16,20,22,24-29,31-32H2,1-5H3.

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

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 774.05 g/mol, XLogP of 9.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4067029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).