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

C49H61NO7 — CID 4225922

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

N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4225922) has the molecular formula C49H61NO7 and a molecular weight of 776.03 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4225922
• Molecular Formula: C49H61NO7
• Molecular Weight: 776.03 g/mol
• Exact Mass: 775.44
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6ccccc6)cc3)CC(O)CCC5(C)C4CCC21C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C49H61NO7/c1-42(2)45(5)23-26-49(42,57-41(45)54)40(53)50(27-10-28-56-6)31-47(55)22-19-38-44(47,4)21-18-37-43(3)20-17-35(51)29-46(43)24-25-48(37,38)36(30-46)39(52)34-15-13-33(14-16-34)32-11-8-7-9-12-32/h7-9,11-16,24-25,30,35,37-38,51,55H,10,17-23,26-29,31H2,1-6H3
• InChIKey: RYURDICUZJYECH-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.03
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4225922) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

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

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6ccccc6)cc3)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-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is RYURDICUZJYECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61NO7/c1-42(2)45(5)23-26-49(42,57-41(45)54)40(53)50(27-10-28-56-6)31-47(55)22-19-38-44(47,4)21-18-37-43(3)20-17-35(51)29-46(43)24-25-48(37,38)36(30-46)39(52)34-15-13-33(14-16-34)32-11-8-7-9-12-32/h7-9,11-16,24-25,30,35,37-38,51,55H,10,17-23,26-29,31H2,1-6H3.

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

N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 776.03 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4225922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).