2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid

C27H37NO9 — CID 156596519

About 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 156596519) has the molecular formula C27H37NO9 and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 156596519
• Molecular Formula: C27H37NO9
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCC(=O)O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C27H37NO9/c1-2-8-28-9-7-26-23-18-3-4-19(29)24(23)37-25(26)20(5-6-27(26,32)21(28)16-18)36-15-14-34-11-10-33-12-13-35-17-22(30)31/h2-4,20-21,25,29,32H,1,5-17H2,(H,30,31)/t20-,21+,25-,26-,27+/m0/s1
• InChIKey: CKIMPNYBEIGDOE-ZVHMEQHSSA-N
• XLogP: 1.25
• TPSA: 127.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 156596519) is 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCC(=O)O)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is CKIMPNYBEIGDOE-ZVHMEQHSSA-N. The full InChI is InChI=1S/C27H37NO9/c1-2-8-28-9-7-26-23-18-3-4-19(29)24(23)37-25(26)20(5-6-27(26,32)21(28)16-18)36-15-14-34-11-10-33-12-13-35-17-22(30)31/h2-4,20-21,25,29,32H,1,5-17H2,(H,30,31)/t20-,21+,25-,26-,27+/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 519.59 g/mol, XLogP of 1.25, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 156596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).