1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione

C25H26O13 — CID 57172521

About 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 57172521) has the molecular formula C25H26O13 and a molecular weight of 534.47 g/mol. Its IUPAC name is 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 57172521
• Molecular Formula: C25H26O13
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.14
• IUPAC Name: 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1O[C@H](C(O)[C@@]3(O)COC[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c2O
• InChI: InChI=1S/C25H26O13/c26-12-7-36-8-25(35,22(12)33)23(34)21-19(31)18(30)20(32)24(38-21)37-13-6-5-11-14(17(13)29)16(28)10-4-2-1-3-9(10)15(11)27/h1-6,12,18-24,26,29-35H,7-8H2/t12-,18+,19+,20-,21+,22+,23?,24-,25-/m1/s1
• InChIKey: MBUPBHOMQXKUHH-YOMBHPEESA-N
• XLogP: -2.80
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 57172521) is 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1O[C@H](C(O)[C@@]3(O)COC[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c2O.

What is the InChIKey of 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is MBUPBHOMQXKUHH-YOMBHPEESA-N. The full InChI is InChI=1S/C25H26O13/c26-12-7-36-8-25(35,22(12)33)23(34)21-19(31)18(30)20(32)24(38-21)37-13-6-5-11-14(17(13)29)16(28)10-4-2-1-3-9(10)15(11)27/h1-6,12,18-24,26,29-35H,7-8H2/t12-,18+,19+,20-,21+,22+,23?,24-,25-/m1/s1.

What are the key properties of 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione?

1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 534.47 g/mol, XLogP of -2.80, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(3R,4S,5R)-3,4,5-trihydroxyoxan-3-yl]methyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 57172521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).