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

C45H44O13 — CID 162835889

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

[6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162835889) has the molecular formula C45H44O13 and a molecular weight of 792.83 g/mol. Its IUPAC name is [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162835889
• Molecular Formula: C45H44O13
• Molecular Weight: 792.83 g/mol
• Exact Mass: 792.28
• IUPAC Name: [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C45H44O13/c1-23-38(49)42(53)43(54)44(56-23)58-34-20-30-37(39(50)29(34)18-26-12-9-13-32(31(26)22-47)45(55)16-7-4-8-17-45)41(52)35-27(21-46)19-33(57-24(2)48)28(36(35)40(30)51)15-14-25-10-5-3-6-11-25/h3,5-6,9-15,19-20,22-23,38,42-44,46,49-50,53-55H,4,7-8,16-18,21H2,1-2H3/t23-,38-,42-,43-,44-/m1/s1
• InChIKey: RCMXSKCSVJRHHE-JOTYCNJGSA-N
• XLogP: 4.52
• TPSA: 217.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.83
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

The IUPAC name of [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162835889) is [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

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

The canonical SMILES for [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O.

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

The InChIKey is RCMXSKCSVJRHHE-JOTYCNJGSA-N. The full InChI is InChI=1S/C45H44O13/c1-23-38(49)42(53)43(54)44(56-23)58-34-20-30-37(39(50)29(34)18-26-12-9-13-32(31(26)22-47)45(55)16-7-4-8-17-45)41(52)35-27(21-46)19-33(57-24(2)48)28(36(35)40(30)51)15-14-25-10-5-3-6-11-25/h3,5-6,9-15,19-20,22-23,38,42-44,46,49-50,53-55H,4,7-8,16-18,21H2,1-2H3/t23-,38-,42-,43-,44-/m1/s1.

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

[6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 792.83 g/mol, XLogP of 4.52, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162835889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).