(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C51H59NO7 — CID 6667544

About (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6667544) has the molecular formula C51H59NO7 and a molecular weight of 798.03 g/mol. Its IUPAC name is (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 6667544
• Molecular Formula: C51H59NO7
• Molecular Weight: 798.03 g/mol
• Exact Mass: 797.43
• IUPAC Name: (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6cccc7ccccc67)C(=O)[C@@]67CC[C@@](C)(C(=O)O6)C7(C)C)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
• InChI: InChI=1S/C51H59NO7/c1-44(2)47(5)24-27-51(44,59-43(47)56)42(55)52(30-34-12-9-11-32-10-7-8-13-37(32)34)31-49(57)23-20-40-46(49,4)22-19-39-45(3)21-18-35(53)28-48(45)25-26-50(39,40)38(29-48)41(54)33-14-16-36(58-6)17-15-33/h7-17,25-26,29,35,39-40,53,57H,18-24,27-28,30-31H2,1-6H3/t35?,39-,40-,45-,46+,47+,48+,49-,50-,51-/m1/s1
• InChIKey: UQWUAFMOKXEDGY-KLPKQBSUSA-N
• XLogP: 8.77
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.03
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 (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6667544) is (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6cccc7ccccc67)C(=O)[C@@]67CC[C@@](C)(C(=O)O6)C7(C)C)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.

What is the InChIKey of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is UQWUAFMOKXEDGY-KLPKQBSUSA-N. The full InChI is InChI=1S/C51H59NO7/c1-44(2)47(5)24-27-51(44,59-43(47)56)42(55)52(30-34-12-9-11-32-10-7-8-13-37(32)34)31-49(57)23-20-40-46(49,4)22-19-39-45(3)21-18-35(53)28-48(45)25-26-50(39,40)38(29-48)41(54)33-14-16-36(58-6)17-15-33/h7-17,25-26,29,35,39-40,53,57H,18-24,27-28,30-31H2,1-6H3/t35?,39-,40-,45-,46+,47+,48+,49-,50-,51-/m1/s1.

What are the key properties of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 798.03 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6667544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).