N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide

C50H63NO6 — CID 3298192

About N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide

N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3298192) has the molecular formula C50H63NO6 and a molecular weight of 774.05 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 3298192
• Molecular Formula: C50H63NO6
• Molecular Weight: 774.05 g/mol
• Exact Mass: 773.47
• IUPAC Name: N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4)CC(O)CCC6(C)C5CCC32C)cc1OC
• InChI: InChI=1S/C50H63NO6/c1-45-15-12-37(52)28-48(45)18-19-50(38(29-48)44(54)36-8-6-5-7-9-36)41(45)13-16-46(2)42(50)14-17-49(46,55)31-51(30-47-25-33-20-34(26-47)22-35(21-33)27-47)43(53)24-32-10-11-39(56-3)40(23-32)57-4/h5-11,18-19,23,29,33-35,37,41-42,52,55H,12-17,20-22,24-28,30-31H2,1-4H3
• InChIKey: LDDYCRXRRUERJJ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.05
LogP ≤ 5	8.77
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-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 3298192) is N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4)CC(O)CCC6(C)C5CCC32C)cc1OC.

What is the InChIKey of N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is LDDYCRXRRUERJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63NO6/c1-45-15-12-37(52)28-48(45)18-19-50(38(29-48)44(54)36-8-6-5-7-9-36)41(45)13-16-46(2)42(50)14-17-49(46,55)31-51(30-47-25-33-20-34(26-47)22-35(21-33)27-47)43(53)24-32-10-11-39(56-3)40(23-32)57-4/h5-11,18-19,23,29,33-35,37,41-42,52,55H,12-17,20-22,24-28,30-31H2,1-4H3.

What are the key properties of N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide?

N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 774.05 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3298192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).