[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate

C38H60NO12P — CID 154728271

About [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (PubChem CID 154728271) has the molecular formula C38H60NO12P and a molecular weight of 753.87 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
• PubChem CID: 154728271
• Molecular Formula: C38H60NO12P
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.39
• IUPAC Name: [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
• SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCOP(=O)(O)O[C@@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(C)[C@@H]2C5
• InChI: InChI=1S/C38H60NO12P/c1-4-5-6-7-8-9-10-11-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-52(41,42)51-38-15-14-31(40)36-37(38)16-17-39(2)33(38)29-30-12-13-32(43-3)35(50-36)34(30)37/h12-15,33,36H,4-11,16-29H2,1-3H3,(H,41,42)/t33-,36+,37+,38-/m1/s1
• InChIKey: KRQHGNQQPWOSIL-ZESHPCRNSA-N
• XLogP: 5.19
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	5.19
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The IUPAC name of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (CID 154728271) is [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate is CCCCCCCCCCOCCOCCOCCOCCOCCOP(=O)(O)O[C@@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(C)[C@@H]2C5.

What is the InChIKey of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The InChIKey is KRQHGNQQPWOSIL-ZESHPCRNSA-N. The full InChI is InChI=1S/C38H60NO12P/c1-4-5-6-7-8-9-10-11-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-52(41,42)51-38-15-14-31(40)36-37(38)16-17-39(2)33(38)29-30-12-13-32(43-3)35(50-36)34(30)37/h12-15,33,36H,4-11,16-29H2,1-3H3,(H,41,42)/t33-,36+,37+,38-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate has a molecular weight of 753.87 g/mol, XLogP of 5.19, 28 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 154728271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).