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

C27H41NO8 — CID 154732844

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

(4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 154732844) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 154732844
• Molecular Formula: C27H41NO8
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.28
• IUPAC Name: (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: COCCOCCOCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C27H41NO8/c1-28-8-7-26-23-19-3-4-20(18-29)24(23)36-25(26)21(5-6-27(26,30)22(28)17-19)35-16-15-34-14-13-33-12-11-32-10-9-31-2/h3-4,21-22,25,29-30H,5-18H2,1-2H3/t21-,22?,25-,26-,27+/m0/s1
• InChIKey: IEXCMLLRCWULIS-WMFZPKMRSA-N
• XLogP: 1.04
• TPSA: 99.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 154732844) is (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-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,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The canonical SMILES for (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is COCCOCCOCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.

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

The InChIKey is IEXCMLLRCWULIS-WMFZPKMRSA-N. The full InChI is InChI=1S/C27H41NO8/c1-28-8-7-26-23-19-3-4-20(18-29)24(23)36-25(26)21(5-6-27(26,30)22(28)17-19)35-16-15-34-14-13-33-12-11-32-10-9-31-2/h3-4,21-22,25,29-30H,5-18H2,1-2H3/t21-,22?,25-,26-,27+/m0/s1.

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

(4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 507.62 g/mol, XLogP of 1.04, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 154732844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).