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

C39H50N2O6 — CID 18393684

About [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393684) has the molecular formula C39H50N2O6 and a molecular weight of 642.84 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393684
• Molecular Formula: C39H50N2O6
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.37
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CCCCCN(C(=O)CCCCC(=O)c1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C39H50N2O6/c1-3-4-10-20-41(35(45)14-9-8-13-32(43)27-11-6-5-7-12-27)30-18-17-29-31-22-28-33(44)23-34(46-25(2)42)37-36(28)39(29,38(30)47-37)19-21-40(31)24-26-15-16-26/h5-7,11-12,23,26,29-31,38,44H,3-4,8-10,13-22,24H2,1-2H3/t29-,30+,31+,38-,39-/m0/s1
• InChIKey: ZHUUPSOAWLYGSF-XKDKDAEKSA-N
• XLogP: 6.60
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	6.60
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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393684) is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CCCCCN(C(=O)CCCCC(=O)c1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC(C)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

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

The InChIKey is ZHUUPSOAWLYGSF-XKDKDAEKSA-N. The full InChI is InChI=1S/C39H50N2O6/c1-3-4-10-20-41(35(45)14-9-8-13-32(43)27-11-6-5-7-12-27)30-18-17-29-31-22-28-33(44)23-34(46-25(2)42)37-36(28)39(29,38(30)47-37)19-21-40(31)24-26-15-16-26/h5-7,11-12,23,26,29-31,38,44H,3-4,8-10,13-22,24H2,1-2H3/t29-,30+,31+,38-,39-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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 642.84 g/mol, XLogP of 6.60, 14 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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-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 18393684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).