1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid

C28H32N2O11 — CID 163063645

About 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid

1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 163063645) has the molecular formula C28H32N2O11 and a molecular weight of 572.57 g/mol. Its IUPAC name is 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 163063645
• Molecular Formula: C28H32N2O11
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1=NC(C(=O)O)Cc2c1[nH]c1ccccc21
• InChI: InChI=1S/C28H32N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,19-20,22-24,27-28,30-34H,1,8-10H2,2H3,(H,35,36)
• InChIKey: SLKJMXHSQYQASX-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 200.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid (CID 163063645) is 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1=NC(C(=O)O)Cc2c1[nH]c1ccccc21.

What is the InChIKey of 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is SLKJMXHSQYQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,19-20,22-24,27-28,30-34H,1,8-10H2,2H3,(H,35,36).

What are the key properties of 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid?

1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 572.57 g/mol, XLogP of 0.00, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 163063645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).