[5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

C41H40O12 — CID 162831911

About [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

[5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (PubChem CID 162831911) has the molecular formula C41H40O12 and a molecular weight of 724.76 g/mol. Its IUPAC name is [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
• PubChem CID: 162831911
• Molecular Formula: C41H40O12
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.25
• IUPAC Name: [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1C=Cc1cccc(CCCO)c1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3O)c(Cc3cccc(CO)c3)c(O)c1C2=O
• InChI: InChI=1S/C41H40O12/c1-21-35(45)39(49)40(50)41(51-21)53-32-19-30-34(37(47)29(32)18-25-8-4-9-26(17-25)20-43)36(46)28-13-14-31(52-22(2)44)27(33(28)38(30)48)12-11-24-7-3-6-23(16-24)10-5-15-42/h3-4,6-9,11-14,16-17,19,21,35,39-43,45,47,49-50H,5,10,15,18,20H2,1-2H3
• InChIKey: RLUCCEXGDMLYRW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (CID 162831911) is [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(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]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1C=Cc1cccc(CCCO)c1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3O)c(Cc3cccc(CO)c3)c(O)c1C2=O.

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

The InChIKey is RLUCCEXGDMLYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O12/c1-21-35(45)39(49)40(50)41(51-21)53-32-19-30-34(37(47)29(32)18-25-8-4-9-26(17-25)20-43)36(46)28-13-14-31(52-22(2)44)27(33(28)38(30)48)12-11-24-7-3-6-23(16-24)10-5-15-42/h3-4,6-9,11-14,16-17,19,21,35,39-43,45,47,49-50H,5,10,15,18,20H2,1-2H3.

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

[5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate has a molecular weight of 724.76 g/mol, XLogP of 3.48, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[3-(hydroxymethyl)phenyl]methyl]-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162831911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).