[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C42H56N2O5 — CID 18393388

About [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393388) has the molecular formula C42H56N2O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393388
• Molecular Formula: C42H56N2O5
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.42
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(CCCCc2ccccc2)C(=O)CCCCC2CCCCC2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C42H56N2O5/c1-3-24-43-26-23-42-33-21-22-34(41(42)49-40-37(48-29(2)45)28-36(46)32(39(40)42)27-35(33)43)44(25-13-12-19-31-16-8-5-9-17-31)38(47)20-11-10-18-30-14-6-4-7-15-30/h3,5,8-9,16-17,28,30,33-35,41,46H,1,4,6-7,10-15,18-27H2,2H3/t33-,34-,35+,41-,42-/m0/s1
• InChIKey: JHXYAOKQWWBKMM-QWUVQZJESA-N
• XLogP: 7.90
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	7.90
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,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393388) is [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(CCCCc2ccccc2)C(=O)CCCCC2CCCCC2)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is JHXYAOKQWWBKMM-QWUVQZJESA-N. The full InChI is InChI=1S/C42H56N2O5/c1-3-24-43-26-23-42-33-21-22-34(41(42)49-40-37(48-29(2)45)28-36(46)32(39(40)42)27-35(33)43)44(25-13-12-19-31-16-8-5-9-17-31)38(47)20-11-10-18-30-14-6-4-7-15-30/h3,5,8-9,16-17,28,30,33-35,41,46H,1,4,6-7,10-15,18-27H2,2H3/t33-,34-,35+,41-,42-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 668.92 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 18393388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).