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

C40H52N2O5 — CID 57279559

About [(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57279559) has the molecular formula C40H52N2O5 and a molecular weight of 640.87 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57279559
• Molecular Formula: C40H52N2O5
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.39
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CC2CCCCC2)C(=O)CCCCCc2ccccc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C40H52N2O5/c1-27(43)25-41-23-22-40-32-19-20-33(39(40)47-38-35(46-28(2)44)21-18-31(37(38)40)24-34(32)41)42(26-30-15-9-4-10-16-30)36(45)17-11-5-8-14-29-12-6-3-7-13-29/h3,6-7,12-13,18,21,30,32-34,39H,4-5,8-11,14-17,19-20,22-26H2,1-2H3/t32-,33+,34+,39-,40-/m0/s1
• InChIKey: HLLJRNHSXPJDIZ-ZICRLCMLSA-N
• XLogP: 6.82
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57279559) is [(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CC2CCCCC2)C(=O)CCCCCc2ccccc2)CC[C@H]3[C@H]1C5.

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

The InChIKey is HLLJRNHSXPJDIZ-ZICRLCMLSA-N. The full InChI is InChI=1S/C40H52N2O5/c1-27(43)25-41-23-22-40-32-19-20-33(39(40)47-38-35(46-28(2)44)21-18-31(37(38)40)24-34(32)41)42(26-30-15-9-4-10-16-30)36(45)17-11-5-8-14-29-12-6-3-7-13-29/h3,6-7,12-13,18,21,30,32-34,39H,4-5,8-11,14-17,19-20,22-26H2,1-2H3/t32-,33+,34+,39-,40-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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 640.87 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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 57279559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).