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

C47H58N2O5 — CID 18393640

About [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393640) has the molecular formula C47H58N2O5 and a molecular weight of 730.99 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393640
• Molecular Formula: C47H58N2O5
• Molecular Weight: 730.99 g/mol
• Exact Mass: 730.43
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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(CC(c4ccccc4)c4ccccc4)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C47H58N2O5/c1-31(50)53-42-28-41(51)36-27-40-38-23-24-39(46-47(38,44(36)45(42)54-46)25-26-48(40)29-33-21-22-33)49(43(52)20-12-11-15-32-13-5-2-6-14-32)30-37(34-16-7-3-8-17-34)35-18-9-4-10-19-35/h3-4,7-10,16-19,28,32-33,37-40,46,51H,2,5-6,11-15,20-27,29-30H2,1H3/t38-,39+,40+,46-,47-/m0/s1
• InChIKey: USVSKSOMDYEYFE-PENIOMNOSA-N
• XLogP: 8.94
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	8.94
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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393640) is [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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(CC(c4ccccc4)c4ccccc4)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

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

The InChIKey is USVSKSOMDYEYFE-PENIOMNOSA-N. The full InChI is InChI=1S/C47H58N2O5/c1-31(50)53-42-28-41(51)36-27-40-38-23-24-39(46-47(38,44(36)45(42)54-46)25-26-48(40)29-33-21-22-33)49(43(52)20-12-11-15-32-13-5-2-6-14-32)30-37(34-16-7-3-8-17-34)35-18-9-4-10-19-35/h3-4,7-10,16-19,28,32-33,37-40,46,51H,2,5-6,11-15,20-27,29-30H2,1H3/t38-,39+,40+,46-,47-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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 730.99 g/mol, XLogP of 8.94, 13 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)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-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 18393640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).