N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

C51H65NO7 — CID 6726002

About N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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 6726002) has the molecular formula C51H65NO7 and a molecular weight of 804.08 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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: 6726002
• Molecular Formula: C51H65NO7
• Molecular Weight: 804.08 g/mol
• Exact Mass: 803.48
• IUPAC Name: N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CC67CC8CC(CC(C8)C6)C7)C(=O)Cc6ccc(OC)c(OC)c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
• InChI: InChI=1S/C51H65NO7/c1-46-15-12-37(53)28-49(46)18-19-51(39(29-49)45(55)36-7-9-38(57-3)10-8-36)42(46)13-16-47(2)43(51)14-17-50(47,56)31-52(30-48-25-33-20-34(26-48)22-35(21-33)27-48)44(54)24-32-6-11-40(58-4)41(23-32)59-5/h6-11,18-19,23,29,33-35,37,42-43,53,56H,12-17,20-22,24-28,30-31H2,1-5H3/t33?,34?,35?,37?,42-,43-,46-,47+,48?,49+,50-,51-/m1/s1
• InChIKey: KTTSXVJRFKKBRC-COMAOFQOSA-N
• XLogP: 8.77
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.08
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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 6726002) is N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CC67CC8CC(CC(C8)C6)C7)C(=O)Cc6ccc(OC)c(OC)c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.

What is the InChIKey of N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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 KTTSXVJRFKKBRC-COMAOFQOSA-N. The full InChI is InChI=1S/C51H65NO7/c1-46-15-12-37(53)28-49(46)18-19-51(39(29-49)45(55)36-7-9-38(57-3)10-8-36)42(46)13-16-47(2)43(51)14-17-50(47,56)31-52(30-48-25-33-20-34(26-48)22-35(21-33)27-48)44(54)24-32-6-11-40(58-4)41(23-32)59-5/h6-11,18-19,23,29,33-35,37,42-43,53,56H,12-17,20-22,24-28,30-31H2,1-5H3/t33?,34?,35?,37?,42-,43-,46-,47+,48?,49+,50-,51-/m1/s1.

What are the key properties of N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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 804.08 g/mol, XLogP of 8.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-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 6726002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).