N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide

C55H67NO6 — CID 4186315

About N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide (PubChem CID 4186315) has the molecular formula C55H67NO6 and a molecular weight of 838.14 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
• PubChem CID: 4186315
• Molecular Formula: C55H67NO6
• Molecular Weight: 838.14 g/mol
• Exact Mass: 837.50
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
• SMILES: COc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC(C)=CCCC32C)cc1OC
• InChI: InChI=1S/C55H67NO6/c1-36-13-12-27-54(4)47(44-24-19-37(29-42(57)23-18-36)30-46(44)52(59)45-17-11-10-16-43(45)39-14-8-7-9-15-39)26-28-55(54,60)35-56(34-40-21-22-41-33-48(40)53(41,2)3)51(58)32-38-20-25-49(61-5)50(31-38)62-6/h7-11,13-17,19-20,24-25,30-31,40-42,47-48,57,60H,12,18,21-23,26-29,32-35H2,1-6H3
• InChIKey: JBSBHWGODZNWAC-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.14
LogP ≤ 5	10.78
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-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide (CID 4186315) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide.

What is the SMILES notation for N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide?

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide is COc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3c4ccc(cc4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC(C)=CCCC32C)cc1OC.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide?

The InChIKey is JBSBHWGODZNWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67NO6/c1-36-13-12-27-54(4)47(44-24-19-37(29-42(57)23-18-36)30-46(44)52(59)45-17-11-10-16-43(45)39-14-8-7-9-15-39)26-28-55(54,60)35-56(34-40-21-22-41-33-48(40)53(41,2)3)51(58)32-38-20-25-49(61-5)50(31-38)62-6/h7-11,13-17,19-20,24-25,30-31,40-42,47-48,57,60H,12,18,21-23,26-29,32-35H2,1-6H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide has a molecular weight of 838.14 g/mol, XLogP of 10.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide is sourced from PubChem (CID 4186315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).