4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid

C28H33NO11 — CID 122681850

About 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid

4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 122681850) has the molecular formula C28H33NO11 and a molecular weight of 559.57 g/mol. Its IUPAC name is 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 122681850
• Molecular Formula: C28H33NO11
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.21
• IUPAC Name: 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CCOC(=O)C[C@H](OC(=O)CCC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C28H33NO11/c1-3-37-22(34)13-18(38-21(33)7-6-20(31)32)26(35)39-17-8-9-28(36)19-12-15-4-5-16(14-30)24-23(15)27(28,25(17)40-24)10-11-29(19)2/h4-5,8,18-19,25,30,36H,3,6-7,9-14H2,1-2H3,(H,31,32)/t18-,19+,25-,27-,28+/m0/s1
• InChIKey: SBYLVYXZSHSJGC-KFCJGNMLSA-N
• XLogP: 0.73
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid (CID 122681850) is 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid is CCOC(=O)C[C@H](OC(=O)CCC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is SBYLVYXZSHSJGC-KFCJGNMLSA-N. The full InChI is InChI=1S/C28H33NO11/c1-3-37-22(34)13-18(38-21(33)7-6-20(31)32)26(35)39-17-8-9-28(36)19-12-15-4-5-16(14-30)24-23(15)27(28,25(17)40-24)10-11-29(19)2/h4-5,8,18-19,25,30,36H,3,6-7,9-14H2,1-2H3,(H,31,32)/t18-,19+,25-,27-,28+/m0/s1.

What are the key properties of 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid?

4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 559.57 g/mol, XLogP of 0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-ethoxy-1,4-dioxobutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 122681850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).