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

C39H52N2O5 — CID 57080548

About [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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 57080548) has the molecular formula C39H52N2O5 and a molecular weight of 628.85 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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: 57080548
• Molecular Formula: C39H52N2O5
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.39
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CCCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5
• InChI: InChI=1S/C39H52N2O5/c1-3-4-11-21-41(35(44)15-10-6-9-14-27-12-7-5-8-13-27)31-18-17-30-32-23-28-16-19-34(45-26(2)42)37-36(28)39(30,38(31)46-37)20-22-40(32)25-29-24-33(29)43/h5,7-8,12-13,16,19,29-33,38,43H,3-4,6,9-11,14-15,17-18,20-25H2,1-2H3/t29?,30-,31-,32+,33?,38-,39-/m0/s1
• InChIKey: GLPCHSCOGFXFCY-WZIQJSHKSA-N
• XLogP: 6.22
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	6.22
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-[pentyl(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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57080548) is [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CCCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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 GLPCHSCOGFXFCY-WZIQJSHKSA-N. The full InChI is InChI=1S/C39H52N2O5/c1-3-4-11-21-41(35(44)15-10-6-9-14-27-12-7-5-8-13-27)31-18-17-30-32-23-28-16-19-34(45-26(2)42)37-36(28)39(30,38(31)46-37)20-22-40(32)25-29-24-33(29)43/h5,7-8,12-13,16,19,29-33,38,43H,3-4,6,9-11,14-15,17-18,20-25H2,1-2H3/t29?,30-,31-,32+,33?,38-,39-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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 628.85 g/mol, XLogP of 6.22, 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)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(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 57080548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).