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

C33H51NO7 — CID 146825767

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

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 146825767) has the molecular formula C33H51NO7 and a molecular weight of 573.77 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]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,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 146825767
• Molecular Formula: C33H51NO7
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.37
• IUPAC Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: CCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
• InChI: InChI=1S/C33H51NO7/c1-3-13-36-14-15-37-16-17-38-18-19-39-20-21-40-27-9-10-33(35)28-22-26-8-7-24(2)30-29(26)32(33,31(27)41-30)11-12-34(28)23-25-5-4-6-25/h7-8,25,27-28,31,35H,3-6,9-23H2,1-2H3/t27-,28+,31-,32-,33+/m0/s1
• InChIKey: SCYBFVGQWWRTBW-FICMRAMMSA-N
• XLogP: 3.81
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]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,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 146825767) is (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]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,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]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,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is CCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5.

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

The InChIKey is SCYBFVGQWWRTBW-FICMRAMMSA-N. The full InChI is InChI=1S/C33H51NO7/c1-3-13-36-14-15-37-16-17-38-18-19-39-20-21-40-27-9-10-33(35)28-22-26-8-7-24(2)30-29(26)32(33,31(27)41-30)11-12-34(28)23-25-5-4-6-25/h7-8,25,27-28,31,35H,3-6,9-23H2,1-2H3/t27-,28+,31-,32-,33+/m0/s1.

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

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]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 573.77 g/mol, XLogP of 3.81, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-methyl-7-[2-[2-[2-(2-propoxyethoxy)ethoxy]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 146825767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).