4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid

C25H29NO13 — CID 101049647

About 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid

4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid (PubChem CID 101049647) has the molecular formula C25H29NO13 and a molecular weight of 551.50 g/mol. Its IUPAC name is 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid
• PubChem CID: 101049647
• Molecular Formula: C25H29NO13
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.16
• IUPAC Name: 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1cc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C25H29NO13/c27-10-18-22(35)23(36)24(37)25(39-18)38-17-9-12(28)8-16(31)21(17)15(30)4-2-11-1-3-14(29)13(7-11)26-19(32)5-6-20(33)34/h1,3,7-9,18,22-25,27-29,31,35-37H,2,4-6,10H2,(H,26,32)(H,33,34)/t18-,22-,23+,24-,25-/m1/s1
• InChIKey: MBARCFZJBYEHJG-GOZZSVHWSA-N
• XLogP: -0.40
• TPSA: 243.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid (CID 101049647) is 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid?

The InChIKey is MBARCFZJBYEHJG-GOZZSVHWSA-N. The full InChI is InChI=1S/C25H29NO13/c27-10-18-22(35)23(36)24(37)25(39-18)38-17-9-12(28)8-16(31)21(17)15(30)4-2-11-1-3-14(29)13(7-11)26-19(32)5-6-20(33)34/h1,3,7-9,18,22-25,27-29,31,35-37H,2,4-6,10H2,(H,26,32)(H,33,34)/t18-,22-,23+,24-,25-/m1/s1.

What are the key properties of 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid?

4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid has a molecular weight of 551.50 g/mol, XLogP of -0.40, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid is sourced from PubChem (CID 101049647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).