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

C44H44O12 — CID 162829520

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

[5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162829520) has the molecular formula C44H44O12 and a molecular weight of 764.82 g/mol. Its IUPAC name is [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162829520
• Molecular Formula: C44H44O12
• Molecular Weight: 764.82 g/mol
• Exact Mass: 764.28
• IUPAC Name: [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-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@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3)c(O)c1C2=O
• InChI: InChI=1S/C44H44O12/c1-23-37(47)41(51)42(52)43(54-23)56-33-21-31-36(38(48)30(33)19-26-12-9-13-28(18-26)44(53)16-7-4-8-17-44)40(50)34-27(22-45)20-32(55-24(2)46)29(35(34)39(31)49)15-14-25-10-5-3-6-11-25/h3,5-6,9-15,18,20-21,23,37,41-43,45,47-48,51-53H,4,7-8,16-17,19,22H2,1-2H3/b15-14+/t23-,37+,41+,42+,43+/m0/s1
• InChIKey: BMVOXUTZWVIKDQ-MPWSRWSSSA-N
• XLogP: 4.70
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.82
LogP ≤ 5	4.70
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-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162829520) is [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-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-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-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@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3)c(O)c1C2=O.

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

The InChIKey is BMVOXUTZWVIKDQ-MPWSRWSSSA-N. The full InChI is InChI=1S/C44H44O12/c1-23-37(47)41(51)42(52)43(54-23)56-33-21-31-36(38(48)30(33)19-26-12-9-13-28(18-26)44(53)16-7-4-8-17-44)40(50)34-27(22-45)20-32(55-24(2)46)29(35(34)39(31)49)15-14-25-10-5-3-6-11-25/h3,5-6,9-15,18,20-21,23,37,41-43,45,47-48,51-53H,4,7-8,16-17,19,22H2,1-2H3/b15-14+/t23-,37+,41+,42+,43+/m0/s1.

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

[5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 764.82 g/mol, XLogP of 4.70, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[3-(1-hydroxycyclohexyl)phenyl]methyl]-4-(hydroxymethyl)-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162829520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).