[5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

C35H35NO10 — CID 162832496

About [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

[5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (PubChem CID 162832496) has the molecular formula C35H35NO10 and a molecular weight of 629.66 g/mol. Its IUPAC name is [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
• PubChem CID: 162832496
• Molecular Formula: C35H35NO10
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.23
• IUPAC Name: [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1C=Cc1ccccc1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3O)c(C3CCNCC3)c(O)c1C2=O
• InChI: InChI=1S/C35H35NO10/c1-17-29(38)33(42)34(43)35(44-17)46-25-16-23-28(32(41)26(25)20-12-14-36-15-13-20)30(39)22-10-11-24(45-18(2)37)21(27(22)31(23)40)9-8-19-6-4-3-5-7-19/h3-11,16-17,20,29,33-36,38,41-43H,12-15H2,1-2H3
• InChIKey: GSAVZHYJTIXOFG-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 171.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	2.94
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (CID 162832496) is [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.

What is the SMILES notation for [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1C=Cc1ccccc1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3O)c(C3CCNCC3)c(O)c1C2=O.

What is the InChIKey of [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

The InChIKey is GSAVZHYJTIXOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO10/c1-17-29(38)33(42)34(43)35(44-17)46-25-16-23-28(32(41)26(25)20-12-14-36-15-13-20)30(39)22-10-11-24(45-18(2)37)21(27(22)31(23)40)9-8-19-6-4-3-5-7-19/h3-11,16-17,20,29,33-36,38,41-43H,12-15H2,1-2H3.

What are the key properties of [5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

[5-hydroxy-9,10-dioxo-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate has a molecular weight of 629.66 g/mol, XLogP of 2.94, 6 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-1-(2-phenylethenyl)-6-piperidin-4-yl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162832496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).