4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one

C27H34N2O11 — CID 73240854

About 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one

4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one (PubChem CID 73240854) has the molecular formula C27H34N2O11 and a molecular weight of 562.57 g/mol. Its IUPAC name is 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one.

Molecular Properties

• Compound Name: 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one
• PubChem CID: 73240854
• Molecular Formula: C27H34N2O11
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.22
• IUPAC Name: 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N(CCC3(O)C(=O)Nc4ccccc43)C(OC)CC21
• InChI: InChI=1S/C27H34N2O11/c1-3-13-14-10-19(37-2)29(9-8-27(36)16-6-4-5-7-17(16)28-26(27)35)23(34)15(14)12-38-24(13)40-25-22(33)21(32)20(31)18(11-30)39-25/h3-7,12-14,18-22,24-25,30-33,36H,1,8-11H2,2H3,(H,28,35)
• InChIKey: XEQPPTNZKGNKKE-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 187.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one?

The IUPAC name of 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one (CID 73240854) is 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one.

What is the SMILES notation for 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one?

The canonical SMILES for 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N(CCC3(O)C(=O)Nc4ccccc43)C(OC)CC21.

What is the InChIKey of 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one?

The InChIKey is XEQPPTNZKGNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O11/c1-3-13-14-10-19(37-2)29(9-8-27(36)16-6-4-5-7-17(16)28-26(27)35)23(34)15(14)12-38-24(13)40-25-22(33)21(32)20(31)18(11-30)39-25/h3-7,12-14,18-22,24-25,30-33,36H,1,8-11H2,2H3,(H,28,35).

What are the key properties of 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one?

4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one has a molecular weight of 562.57 g/mol, XLogP of -1.10, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one is sourced from PubChem (CID 73240854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).