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

C27H28N2O11 — CID 162885442

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

1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 162885442) has the molecular formula C27H28N2O11 and a molecular weight of 556.52 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 162885442
• Molecular Formula: C27H28N2O11
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@@H]1Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12
• InChI: InChI=1S/C27H28N2O11/c1-2-11-13(7-17-20-14(8-18(28-17)25(36)37)12-5-3-4-6-16(12)29-20)15(24(34)35)10-38-26(11)40-27-23(33)22(32)21(31)19(9-30)39-27/h2-6,8,10-11,13,19,21-23,26-27,29-33H,1,7,9H2,(H,34,35)(H,36,37)/t11-,13+,19+,21+,22-,23+,26+,27-/m0/s1
• InChIKey: NZDJYDLHIUUXMC-XFMDPDKHSA-N
• XLogP: 0.52
• TPSA: 211.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 162885442) is 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

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

The canonical SMILES for 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@@H]1Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12.

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

The InChIKey is NZDJYDLHIUUXMC-XFMDPDKHSA-N. The full InChI is InChI=1S/C27H28N2O11/c1-2-11-13(7-17-20-14(8-18(28-17)25(36)37)12-5-3-4-6-16(12)29-20)15(24(34)35)10-38-26(11)40-27-23(33)22(32)21(31)19(9-30)39-27/h2-6,8,10-11,13,19,21-23,26-27,29-33H,1,7,9H2,(H,34,35)(H,36,37)/t11-,13+,19+,21+,22-,23+,26+,27-/m0/s1.

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

1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 556.52 g/mol, XLogP of 0.52, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,4R)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 162885442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).