[(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate

C32H45NO5 — CID 124837701

About [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate

[(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate (PubChem CID 124837701) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate
• PubChem CID: 124837701
• Molecular Formula: C32H45NO5
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.33
• IUPAC Name: [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate
• SMILES: C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C32H45NO5/c1-3-5-6-7-8-9-10-11-12-13-14-27(35)37-25-16-15-23-22-26-32(36)18-17-24(34)30-31(32,28(23)29(25)38-30)19-21-33(26)20-4-2/h4,15-16,26,30,36H,2-3,5-14,17-22H2,1H3/t26-,30+,31-,32-/m1/s1
• InChIKey: DUDUQJDKARDUEM-CWCIVFCCSA-N
• XLogP: 5.81
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate?

The IUPAC name of [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate (CID 124837701) is [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate.

What is the SMILES notation for [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate?

The canonical SMILES for [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate is C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate?

The InChIKey is DUDUQJDKARDUEM-CWCIVFCCSA-N. The full InChI is InChI=1S/C32H45NO5/c1-3-5-6-7-8-9-10-11-12-13-14-27(35)37-25-16-15-23-22-26-32(36)18-17-24(34)30-31(32,28(23)29(25)38-30)19-21-33(26)20-4-2/h4,15-16,26,30,36H,2-3,5-14,17-22H2,1H3/t26-,30+,31-,32-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate?

[(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate has a molecular weight of 523.71 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate is sourced from PubChem (CID 124837701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).