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

C29H29NO11 — CID 163146062

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

[5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 163146062) has the molecular formula C29H29NO11 and a molecular weight of 567.55 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 163146062
• Molecular Formula: C29H29NO11
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.17
• IUPAC Name: [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(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(C)c(O)c1C2=O
• InChI: InChI=1S/C29H29NO11/c1-11-22(33)21-20(24(35)17-8-16(40-13(3)32)7-15(10-31)19(17)25(21)36)18(6-14-4-5-30-9-14)28(11)41-29-27(38)26(37)23(34)12(2)39-29/h4,7-9,12,23,26-27,29,31,33-34,37-38H,5-6,10H2,1-3H3/t12-,23+,26+,27+,29-/m0/s1
• InChIKey: LPSMJXZTXAZIBR-RJNZNVNASA-N
• XLogP: 0.65
• TPSA: 192.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	0.65
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-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 163146062) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

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

The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(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(C)c(O)c1C2=O.

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

The InChIKey is LPSMJXZTXAZIBR-RJNZNVNASA-N. The full InChI is InChI=1S/C29H29NO11/c1-11-22(33)21-20(24(35)17-8-16(40-13(3)32)7-15(10-31)19(17)25(21)36)18(6-14-4-5-30-9-14)28(11)41-29-27(38)26(37)23(34)12(2)39-29/h4,7-9,12,23,26-27,29,31,33-34,37-38H,5-6,10H2,1-3H3/t12-,23+,26+,27+,29-/m0/s1.

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

[5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 567.55 g/mol, XLogP of 0.65, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-8-(2H-pyrrol-4-ylmethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 163146062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).