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

C37H50N2O4 — CID 57306853

About [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57306853) has the molecular formula C37H50N2O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57306853
• Molecular Formula: C37H50N2O4
• Molecular Weight: 586.82 g/mol
• Exact Mass: 586.38
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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)C(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341
• InChI: InChI=1S/C37H50N2O4/c1-24(2)39(19-10-5-4-7-11-26-12-8-6-9-13-26)30-16-15-29-31-21-27-14-17-33(42-25(3)40)35-34(27)37(29,36(30)43-35)18-20-38(31)23-28-22-32(28)41/h6,8-9,12-14,17,24,28-32,36,41H,4-5,7,10-11,15-16,18-23H2,1-3H3/t28?,29-,30+,31+,32?,36-,37-/m0/s1
• InChIKey: SMUCGBWAGYNLGA-DMBKSBJTSA-N
• XLogP: 5.91
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.82
LogP ≤ 5	5.91
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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57306853) is [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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)C(C)C)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341.

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

The InChIKey is SMUCGBWAGYNLGA-DMBKSBJTSA-N. The full InChI is InChI=1S/C37H50N2O4/c1-24(2)39(19-10-5-4-7-11-26-12-8-6-9-13-26)30-16-15-29-31-21-27-14-17-33(42-25(3)40)35-34(27)37(29,36(30)43-35)18-20-38(31)23-28-22-32(28)41/h6,8-9,12-14,17,24,28-32,36,41H,4-5,7,10-11,15-16,18-23H2,1-3H3/t28?,29-,30+,31+,32?,36-,37-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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 586.82 g/mol, XLogP of 5.91, 12 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)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)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 57306853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).