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

C44H52N2O6 — CID 18393650

About [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393650) has the molecular formula C44H52N2O6 and a molecular weight of 704.91 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393650
• Molecular Formula: C44H52N2O6
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.38
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CCCCc4ccccc4)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C44H52N2O6/c1-29(47)51-39-27-38(49)33-26-36-34-21-22-35(43-44(34,41(33)42(39)52-43)23-25-45(36)28-31-19-20-31)46(24-11-10-14-30-12-4-2-5-13-30)40(50)18-9-8-17-37(48)32-15-6-3-7-16-32/h2-7,12-13,15-16,27,31,34-36,43,49H,8-11,14,17-26,28H2,1H3/t34-,35+,36+,43-,44-/m0/s1
• InChIKey: MMBQYKSBOINLRK-NWXZPSEVSA-N
• XLogP: 7.43
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	7.43
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)-(4-phenylbutyl)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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393650) is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CCCCc4ccccc4)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

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

The InChIKey is MMBQYKSBOINLRK-NWXZPSEVSA-N. The full InChI is InChI=1S/C44H52N2O6/c1-29(47)51-39-27-38(49)33-26-36-34-21-22-35(43-44(34,41(33)42(39)52-43)23-25-45(36)28-31-19-20-31)46(24-11-10-14-30-12-4-2-5-13-30)40(50)18-9-8-17-37(48)32-15-6-3-7-16-32/h2-7,12-13,15-16,27,31,34-36,43,49H,8-11,14,17-26,28H2,1H3/t34-,35+,36+,43-,44-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)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-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)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 704.91 g/mol, XLogP of 7.43, 15 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)-(4-phenylbutyl)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 18393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).