4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid

C33H44N4O11 — CID 129161766

About 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid

4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid (PubChem CID 129161766) has the molecular formula C33H44N4O11 and a molecular weight of 672.73 g/mol. Its IUPAC name is 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid
• PubChem CID: 129161766
• Molecular Formula: C33H44N4O11
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.30
• IUPAC Name: 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)CC(OC(=O)CCNC(=O)C(CCCCN)NC(C)=O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C33H44N4O11/c1-18(38)36-20(6-4-5-13-34)30(41)35-14-10-25(39)47-23(31(42)43)17-26(40)46-22-9-11-33(44)24-16-19-7-8-21(45-3)28-27(19)32(33,29(22)48-28)12-15-37(24)2/h7-9,20,23-24,29,44H,4-6,10-17,34H2,1-3H3,(H,35,41)(H,36,38)(H,42,43)/t20?,23?,24-,29+,32+,33-/m1/s1
• InChIKey: KXQJNSSPEZVHKU-UTBAMMFVSA-N
• XLogP: 0.04
• TPSA: 216.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid (CID 129161766) is 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CC(OC(=O)CCNC(=O)C(CCCCN)NC(C)=O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid?

The InChIKey is KXQJNSSPEZVHKU-UTBAMMFVSA-N. The full InChI is InChI=1S/C33H44N4O11/c1-18(38)36-20(6-4-5-13-34)30(41)35-14-10-25(39)47-23(31(42)43)17-26(40)46-22-9-11-33(44)24-16-19-7-8-21(45-3)28-27(19)32(33,29(22)48-28)12-15-37(24)2/h7-9,20,23-24,29,44H,4-6,10-17,34H2,1-3H3,(H,35,41)(H,36,38)(H,42,43)/t20?,23?,24-,29+,32+,33-/m1/s1.

What are the key properties of 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid?

4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid has a molecular weight of 672.73 g/mol, XLogP of 0.04, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid is sourced from PubChem (CID 129161766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).