[5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C35H33NO11 — CID 163116744

About [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 163116744) has the molecular formula C35H33NO11 and a molecular weight of 643.65 g/mol. Its IUPAC name is [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 163116744
• Molecular Formula: C35H33NO11
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.21
• IUPAC Name: [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=CCN=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O
• InChI: InChI=1S/C35H33NO11/c1-16-28(39)32(43)33(44)35(45-16)47-34-24(12-19-8-9-36-14-19)26-27(31(42)25(34)11-18-4-3-5-20(10-18)15-37)29(40)22-7-6-21(46-17(2)38)13-23(22)30(26)41/h3-8,10,13-14,16,28,32-33,35,37,39,42-44H,9,11-12,15H2,1-2H3/t16-,28+,32+,33+,35+/m0/s1
• InChIKey: ABUYQPTVVAVPLH-YTDXHPFCSA-N
• XLogP: 1.94
• TPSA: 192.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 163116744) is [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

What is the SMILES notation for [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=CCN=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O.

What is the InChIKey of [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The InChIKey is ABUYQPTVVAVPLH-YTDXHPFCSA-N. The full InChI is InChI=1S/C35H33NO11/c1-16-28(39)32(43)33(44)35(45-16)47-34-24(12-19-8-9-36-14-19)26-27(31(42)25(34)11-18-4-3-5-20(10-18)15-37)29(40)22-7-6-21(46-17(2)38)13-23(22)30(26)41/h3-8,10,13-14,16,28,32-33,35,37,39,42-44H,9,11-12,15H2,1-2H3/t16-,28+,32+,33+,35+/m0/s1.

What are the key properties of [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

[5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 643.65 g/mol, XLogP of 1.94, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 163116744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).