3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid

C41H47NO7 — CID 155196749

About 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid

3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 155196749) has the molecular formula C41H47NO7 and a molecular weight of 665.83 g/mol. Its IUPAC name is 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 155196749
• Molecular Formula: C41H47NO7
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.34
• IUPAC Name: 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cc(C(C)(C)C(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c2cc(C)cc(CC(C)(C)C(=O)O)c2c1
• InChI: InChI=1S/C41H47NO7/c1-22-15-26(20-38(3,4)36(44)45)27-16-23(2)18-29(28(27)17-22)39(5,6)37(46)48-31-10-9-25-19-32-41(47)12-11-30(43)35-40(41,33(25)34(31)49-35)13-14-42(32)21-24-7-8-24/h9-10,15-18,24,32,35,47H,7-8,11-14,19-21H2,1-6H3,(H,44,45)/t32-,35+,40+,41-/m1/s1
• InChIKey: GYVVMPBWCFDYOG-NTRNKMEESA-N
• XLogP: 6.13
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid (CID 155196749) is 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid is Cc1cc(C(C)(C)C(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c2cc(C)cc(CC(C)(C)C(=O)O)c2c1.

What is the InChIKey of 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is GYVVMPBWCFDYOG-NTRNKMEESA-N. The full InChI is InChI=1S/C41H47NO7/c1-22-15-26(20-38(3,4)36(44)45)27-16-23(2)18-29(28(27)17-22)39(5,6)37(46)48-31-10-9-25-19-32-41(47)12-11-30(43)35-40(41,33(25)34(31)49-35)13-14-42(32)21-24-7-8-24/h9-10,15-18,24,32,35,47H,7-8,11-14,19-21H2,1-6H3,(H,44,45)/t32-,35+,40+,41-/m1/s1.

What are the key properties of 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid?

3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 665.83 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-methyl-1-oxopropan-2-yl]-3,7-dimethylnaphthalen-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155196749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).