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

C39H36O10 — CID 162826547

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

[5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162826547) has the molecular formula C39H36O10 and a molecular weight of 664.71 g/mol. Its IUPAC name is [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162826547
• Molecular Formula: C39H36O10
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.23
• IUPAC Name: [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c(O)c1C2=O
• InChI: InChI=1S/C39H36O10/c1-21-33(41)37(45)38(46)39(47-21)49-30-20-28-32(34(42)26(30)15-9-14-23-10-5-3-6-11-23)35(43)27-18-19-29(48-22(2)40)25(31(27)36(28)44)17-16-24-12-7-4-8-13-24/h3-8,10-13,16-21,33,37-39,41-42,45-46H,9,14-15H2,1-2H3/b17-16+/t21-,33+,37+,38+,39+/m0/s1
• InChIKey: IWXNRENBYFHNIK-XHGAJZRVSA-N
• XLogP: 4.64
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162826547) is [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-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-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c(O)c1C2=O.

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

The InChIKey is IWXNRENBYFHNIK-XHGAJZRVSA-N. The full InChI is InChI=1S/C39H36O10/c1-21-33(41)37(45)38(46)39(47-21)49-30-20-28-32(34(42)26(30)15-9-14-23-10-5-3-6-11-23)35(43)27-18-19-29(48-22(2)40)25(31(27)36(28)44)17-16-24-12-7-4-8-13-24/h3-8,10-13,16-21,33,37-39,41-42,45-46H,9,14-15H2,1-2H3/b17-16+/t21-,33+,37+,38+,39+/m0/s1.

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

[5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 664.71 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-6-(3-phenylpropyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).