4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid

C20H23NO12 — CID 57123729

About 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid

4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid (PubChem CID 57123729) has the molecular formula C20H23NO12 and a molecular weight of 469.40 g/mol. Its IUPAC name is 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid
• PubChem CID: 57123729
• Molecular Formula: C20H23NO12
• Molecular Weight: 469.40 g/mol
• Exact Mass: 469.12
• IUPAC Name: 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid
• SMILES: COC(CC(=O)O)(C(N)=O)c1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C20H23NO12/c1-30-20(19(21)29,6-13(23)24)10-5-14(25)32-11-4-8(2-3-9(10)11)31-18-17(28)16(27)15(26)12(7-22)33-18/h2-5,12,15-18,22,26-28H,6-7H2,1H3,(H2,21,29)(H,23,24)/t12-,15+,16+,17-,18-,20?/m1/s1
• InChIKey: XLOJUKNDVWXDHF-KRPVKBITSA-N
• XLogP: -2.23
• TPSA: 219.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.40
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid?

The IUPAC name of 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid (CID 57123729) is 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid.

What is the SMILES notation for 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid?

The canonical SMILES for 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid is COC(CC(=O)O)(C(N)=O)c1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12.

What is the InChIKey of 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid?

The InChIKey is XLOJUKNDVWXDHF-KRPVKBITSA-N. The full InChI is InChI=1S/C20H23NO12/c1-30-20(19(21)29,6-13(23)24)10-5-14(25)32-11-4-8(2-3-9(10)11)31-18-17(28)16(27)15(26)12(7-22)33-18/h2-5,12,15-18,22,26-28H,6-7H2,1H3,(H2,21,29)(H,23,24)/t12-,15+,16+,17-,18-,20?/m1/s1.

What are the key properties of 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid?

4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid has a molecular weight of 469.40 g/mol, XLogP of -2.23, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid is sourced from PubChem (CID 57123729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).