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

C38H48N2O6 — CID 57109721

About [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57109721) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57109721
• Molecular Formula: C38H48N2O6
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.35
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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(CC(C)C)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341
• InChI: InChI=1S/C38H48N2O6/c1-23(2)21-40(34(44)12-8-7-11-31(42)25-9-5-4-6-10-25)29-15-14-28-30-19-26-13-16-33(45-24(3)41)36-35(26)38(28,37(29)46-36)17-18-39(30)22-27-20-32(27)43/h4-6,9-10,13,16,23,27-30,32,37,43H,7-8,11-12,14-15,17-22H2,1-3H3/t27?,28-,29+,30+,32?,37-,38-/m0/s1
• InChIKey: RXFBOKQSTWEWBP-XLOWZHKRSA-N
• XLogP: 5.33
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57109721) is [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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(CC(C)C)C(=O)CCCCC(=O)c4ccccc4)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is RXFBOKQSTWEWBP-XLOWZHKRSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-23(2)21-40(34(44)12-8-7-11-31(42)25-9-5-4-6-10-25)29-15-14-28-30-19-26-13-16-33(45-24(3)41)36-35(26)38(28,37(29)46-36)17-18-39(30)22-27-20-32(27)43/h4-6,9-10,13,16,23,27-30,32,37,43H,7-8,11-12,14-15,17-22H2,1-3H3/t27?,28-,29+,30+,32?,37-,38-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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 628.81 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)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 57109721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).