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

C36H57NO11 — CID 121326683

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

(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 121326683) has the molecular formula C36H57NO11 and a molecular weight of 679.85 g/mol. Its IUPAC name is (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 121326683
• Molecular Formula: C36H57NO11
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.39
• IUPAC Name: (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: COCCOCCOCCOCCOCCOC1CC[C@@]2(O)C3Cc4ccc(OCOCCOC)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
• InChI: InChI=1S/C36H57NO11/c1-39-12-14-41-16-17-42-18-19-43-20-21-44-22-23-46-30-8-9-36(38)31-24-28-6-7-29(47-26-45-15-13-40-2)33-32(28)35(36,34(30)48-33)10-11-37(31)25-27-4-3-5-27/h6-7,27,30-31,34,38H,3-5,8-26H2,1-2H3/t30?,31?,34-,35-,36+/m0/s1
• InChIKey: WABSCBHVAFMODS-STCSDXQMSA-N
• XLogP: 2.74
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 121326683) is (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

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

The canonical SMILES for (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is COCCOCCOCCOCCOCCOC1CC[C@@]2(O)C3Cc4ccc(OCOCCOC)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5.

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

The InChIKey is WABSCBHVAFMODS-STCSDXQMSA-N. The full InChI is InChI=1S/C36H57NO11/c1-39-12-14-41-16-17-42-18-19-43-20-21-44-22-23-46-30-8-9-36(38)31-24-28-6-7-29(47-26-45-15-13-40-2)33-32(28)35(36,34(30)48-33)10-11-37(31)25-27-4-3-5-27/h6-7,27,30-31,34,38H,3-5,8-26H2,1-2H3/t30?,31?,34-,35-,36+/m0/s1.

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

(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 679.85 g/mol, XLogP of 2.74, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 121326683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).