(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C31H47NO6 — CID 70907574

About (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 70907574) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 70907574
• Molecular Formula: C31H47NO6
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.34
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: CCCOCCOCCOCCOC1CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
• InChI: InChI=1S/C31H47NO6/c1-3-13-34-14-15-35-16-17-36-18-19-37-25-9-10-31(33)26-20-24-8-7-22(2)28-27(24)30(31,29(25)38-28)11-12-32(26)21-23-5-4-6-23/h7-8,23,25-26,29,33H,3-6,9-21H2,1-2H3/t25?,26-,29+,30+,31-/m1/s1
• InChIKey: ZKJWMZTWQWXNKN-NPJHAILXSA-N
• XLogP: 3.79
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 70907574) is (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is CCCOCCOCCOCCOC1CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5.

What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The InChIKey is ZKJWMZTWQWXNKN-NPJHAILXSA-N. The full InChI is InChI=1S/C31H47NO6/c1-3-13-34-14-15-35-16-17-36-18-19-37-25-9-10-31(33)26-20-24-8-7-22(2)28-27(24)30(31,29(25)38-28)11-12-32(26)21-23-5-4-6-23/h7-8,23,25-26,29,33H,3-6,9-21H2,1-2H3/t25?,26-,29+,30+,31-/m1/s1.

What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 529.72 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 70907574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).