[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C33H44N2O5 — CID 67727870

About [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67727870) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67727870
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C33H44N2O5/c1-24(36)39-29-16-11-15-27(20-29)33-18-19-34(3)23-30(33)31(40-25(2)37)21-28(22-33)35(4)32(38)17-10-6-9-14-26-12-7-5-8-13-26/h5,7-8,11-13,15-16,20,28,30-31H,6,9-10,14,17-19,21-23H2,1-4H3/t28-,30+,31?,33+/m1/s1
• InChIKey: DYOOHWXFMZXQBP-XXUKCURGSA-N
• XLogP: 5.16
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.16
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 [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The IUPAC name of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67727870) is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1.

What is the InChIKey of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The InChIKey is DYOOHWXFMZXQBP-XXUKCURGSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-24(36)39-29-16-11-15-27(20-29)33-18-19-34(3)23-30(33)31(40-25(2)37)21-28(22-33)35(4)32(38)17-10-6-9-14-26-12-7-5-8-13-26/h5,7-8,11-13,15-16,20,28,30-31H,6,9-10,14,17-19,21-23H2,1-4H3/t28-,30+,31?,33+/m1/s1.

What are the key properties of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 548.72 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).