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

C43H58N2O5 — CID 18393651

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

[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393651) has the molecular formula C43H58N2O5 and a molecular weight of 682.95 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393651
• Molecular Formula: C43H58N2O5
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.43
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CCCCc4ccccc4)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C43H58N2O5/c1-29(46)49-38-27-37(47)33-26-36-34-21-22-35(42-43(34,40(33)41(38)50-42)23-25-44(36)28-32-19-20-32)45(24-11-10-17-31-14-6-3-7-15-31)39(48)18-9-8-16-30-12-4-2-5-13-30/h3,6-7,14-15,27,30,32,34-36,42,47H,2,4-5,8-13,16-26,28H2,1H3/t34-,35+,36+,42-,43-/m0/s1
• InChIKey: WVQHZLPEAUGFDL-NYOBRBPMSA-N
• XLogP: 8.13
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	8.13
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393651) is [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CCCCc4ccccc4)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

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

The InChIKey is WVQHZLPEAUGFDL-NYOBRBPMSA-N. The full InChI is InChI=1S/C43H58N2O5/c1-29(46)49-38-27-37(47)33-26-36-34-21-22-35(42-43(34,40(33)41(38)50-42)23-25-44(36)28-32-19-20-32)45(24-11-10-17-31-14-6-3-7-15-31)39(48)18-9-8-16-30-12-4-2-5-13-30/h3,6-7,14-15,27,30,32,34-36,42,47H,2,4-5,8-13,16-26,28H2,1H3/t34-,35+,36+,42-,43-/m0/s1.

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

[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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 682.95 g/mol, XLogP of 8.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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 18393651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).