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

C39H36O13 — CID 162830095

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

[5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162830095) has the molecular formula C39H36O13 and a molecular weight of 712.70 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162830095
• Molecular Formula: C39H36O13
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.22
• IUPAC Name: [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O
• InChI: InChI=1S/C39H36O13/c1-19-36(46)39(48,49)37(47)38(50-19)52-29-16-27-32(33(43)26(29)14-22-9-6-10-23(13-22)17-40)35(45)30-24(18-41)15-28(51-20(2)42)25(31(30)34(27)44)12-11-21-7-4-3-5-8-21/h3-13,15-16,19,36-38,40-41,43,46-49H,14,17-18H2,1-2H3/b12-11+/t19-,36+,37-,38+/m0/s1
• InChIKey: SXDRZILAYJRXJE-JAEVHDEISA-N
• XLogP: 2.37
• TPSA: 220.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162830095) is [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O.

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

The InChIKey is SXDRZILAYJRXJE-JAEVHDEISA-N. The full InChI is InChI=1S/C39H36O13/c1-19-36(46)39(48,49)37(47)38(50-19)52-29-16-27-32(33(43)26(29)14-22-9-6-10-23(13-22)17-40)35(45)30-24(18-41)15-28(51-20(2)42)25(31(30)34(27)44)12-11-21-7-4-3-5-8-21/h3-13,15-16,19,36-38,40-41,43,46-49H,14,17-18H2,1-2H3/b12-11+/t19-,36+,37-,38+/m0/s1.

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

[5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 712.70 g/mol, XLogP of 2.37, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162830095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).