[5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C27H29NO10 — CID 162966951

About [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162966951) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162966951
• Molecular Formula: C27H29NO10
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.18
• IUPAC Name: [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O
• InChI: InChI=1S/C27H29NO10/c1-11-21(30)25(34)26(35)27(36-11)38-18-10-17-20(24(33)19(18)13-5-7-28-8-6-13)23(32)15-4-3-14(37-12(2)29)9-16(15)22(17)31/h3-4,9-11,13,21,25-28,30,33-35H,5-8H2,1-2H3/t11-,21-,25-,26-,27-/m1/s1
• InChIKey: XNSGZADXNXEWHT-AVRBSMPGSA-N
• XLogP: 0.77
• TPSA: 171.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162966951) is [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

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

The canonical SMILES for [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O.

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

The InChIKey is XNSGZADXNXEWHT-AVRBSMPGSA-N. The full InChI is InChI=1S/C27H29NO10/c1-11-21(30)25(34)26(35)27(36-11)38-18-10-17-20(24(33)19(18)13-5-7-28-8-6-13)23(32)15-4-3-14(37-12(2)29)9-16(15)22(17)31/h3-4,9-11,13,21,25-28,30,33-35H,5-8H2,1-2H3/t11-,21-,25-,26-,27-/m1/s1.

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

[5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 527.53 g/mol, XLogP of 0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162966951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).