1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid

C26H26O15 — CID 163105306

About 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid

1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid (PubChem CID 163105306) has the molecular formula C26H26O15 and a molecular weight of 578.48 g/mol. Its IUPAC name is 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid
• PubChem CID: 163105306
• Molecular Formula: C26H26O15
• Molecular Weight: 578.48 g/mol
• Exact Mass: 578.13
• IUPAC Name: 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid
• SMILES: O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]1O)c(C(=O)O)c2O
• InChI: InChI=1S/C26H26O15/c27-11-6-38-25(22(34)18(11)30)39-7-13-19(31)21(33)23(35)26(41-13)40-12-5-10-14(20(32)15(12)24(36)37)17(29)9-4-2-1-3-8(9)16(10)28/h1-5,11,13,18-19,21-23,25-27,30-35H,6-7H2,(H,36,37)/t11-,13+,18-,19-,21-,22-,23+,25+,26+/m0/s1
• InChIKey: NXCMDLYYNZCRPP-YVEULIKWSA-N
• XLogP: -2.49
• TPSA: 249.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid (CID 163105306) is 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid.

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

The canonical SMILES for 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid is O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]1O)c(C(=O)O)c2O.

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

The InChIKey is NXCMDLYYNZCRPP-YVEULIKWSA-N. The full InChI is InChI=1S/C26H26O15/c27-11-6-38-25(22(34)18(11)30)39-7-13-19(31)21(33)23(35)26(41-13)40-12-5-10-14(20(32)15(12)24(36)37)17(29)9-4-2-1-3-8(9)16(10)28/h1-5,11,13,18-19,21-23,25-27,30-35H,6-7H2,(H,36,37)/t11-,13+,18-,19-,21-,22-,23+,25+,26+/m0/s1.

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

1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid has a molecular weight of 578.48 g/mol, XLogP of -2.49, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid is sourced from PubChem (CID 163105306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).