[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C43H54N2O4 — CID 57235848

About [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57235848) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57235848
• Molecular Formula: C43H54N2O4
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.41
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCCCCc4ccccc4)CCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341
• InChI: InChI=1S/C43H54N2O4/c1-30(46)48-39-22-19-33-27-37-35-20-21-36(42-43(35,40(33)41(39)49-42)23-26-45(37)29-34-28-38(34)47)44(25-12-18-32-16-9-5-10-17-32)24-11-3-2-6-13-31-14-7-4-8-15-31/h4-5,7-10,14-17,19,22,34-38,42,47H,2-3,6,11-13,18,20-21,23-29H2,1H3/t34?,35-,36-,37+,38?,42-,43-/m0/s1
• InChIKey: NHOWWEQBZOHJAG-WHPQJQRSSA-N
• XLogP: 7.14
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	7.14
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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57235848) is [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCCCCc4ccccc4)CCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is NHOWWEQBZOHJAG-WHPQJQRSSA-N. The full InChI is InChI=1S/C43H54N2O4/c1-30(46)48-39-22-19-33-27-37-35-20-21-36(42-43(35,40(33)41(39)49-42)23-26-45(37)29-34-28-38(34)47)44(25-12-18-32-16-9-5-10-17-32)24-11-3-2-6-13-31-14-7-4-8-15-31/h4-5,7-10,14-17,19,22,34-38,42,47H,2-3,6,11-13,18,20-21,23-29H2,1H3/t34?,35-,36-,37+,38?,42-,43-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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 662.92 g/mol, XLogP of 7.14, 15 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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-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 57235848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).