5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid

C34H44N2O13 — CID 122671220

About 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid

5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 122671220) has the molecular formula C34H44N2O13 and a molecular weight of 688.73 g/mol. Its IUPAC name is 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 122671220
• Molecular Formula: C34H44N2O13
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.28
• IUPAC Name: 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(CCC(=O)O)NC(=O)C(C)OC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C34H44N2O13/c1-17(46-31(42)49-32(3,4)5)28(39)35-20(9-11-24(37)38)30(41)45-18(2)29(40)47-22-12-13-34(43)23-16-19-8-10-21(44-7)26-25(19)33(34,27(22)48-26)14-15-36(23)6/h8,10,12,17-18,20,23,27,43H,9,11,13-16H2,1-7H3,(H,35,39)(H,37,38)/t17?,18?,20?,23-,27+,33+,34-/m1/s1
• InChIKey: JDATWZQUJHBEFX-VGKMRCIZSA-N
• XLogP: 2.14
• TPSA: 196.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid (CID 122671220) is 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(CCC(=O)O)NC(=O)C(C)OC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is JDATWZQUJHBEFX-VGKMRCIZSA-N. The full InChI is InChI=1S/C34H44N2O13/c1-17(46-31(42)49-32(3,4)5)28(39)35-20(9-11-24(37)38)30(41)45-18(2)29(40)47-22-12-13-34(43)23-16-19-8-10-21(44-7)26-25(19)33(34,27(22)48-26)14-15-36(23)6/h8,10,12,17-18,20,23,27,43H,9,11,13-16H2,1-7H3,(H,35,39)(H,37,38)/t17?,18?,20?,23-,27+,33+,34-/m1/s1.

What are the key properties of 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid?

5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 688.73 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[(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]-1-oxopropan-2-yl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 122671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).