(2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid

C24H27NO10 — CID 135873241

About (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid

(2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid (PubChem CID 135873241) has the molecular formula C24H27NO10 and a molecular weight of 489.48 g/mol. Its IUPAC name is (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid
• PubChem CID: 135873241
• Molecular Formula: C24H27NO10
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.16
• IUPAC Name: (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid
• SMILES: C[C@H](/N=C1\c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O
• InChI: InChI=1S/C24H27NO10/c1-9(24(33)34)25-19-17-11(3-2-4-13(17)28)16(12-5-10(7-26)6-14(29)18(12)19)23-22(32)21(31)20(30)15(8-27)35-23/h2-6,9,15-16,20-23,26-32H,7-8H2,1H3,(H,33,34)/b25-19+/t9-,15+,16?,20+,21-,22+,23-/m0/s1
• InChIKey: UNPOFFVHBLXGNZ-PMILLXRSSA-N
• XLogP: -0.81
• TPSA: 200.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid?

The IUPAC name of (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid (CID 135873241) is (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid is C[C@H](/N=C1\c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O.

What is the InChIKey of (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid?

The InChIKey is UNPOFFVHBLXGNZ-PMILLXRSSA-N. The full InChI is InChI=1S/C24H27NO10/c1-9(24(33)34)25-19-17-11(3-2-4-13(17)28)16(12-5-10(7-26)6-14(29)18(12)19)23-22(32)21(31)20(30)15(8-27)35-23/h2-6,9,15-16,20-23,26-32H,7-8H2,1H3,(H,33,34)/b25-19+/t9-,15+,16?,20+,21-,22+,23-/m0/s1.

What are the key properties of (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid?

(2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid has a molecular weight of 489.48 g/mol, XLogP of -0.81, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid is sourced from PubChem (CID 135873241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).