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

C38H41NO12 — CID 162832998

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

[5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162832998) has the molecular formula C38H41NO12 and a molecular weight of 703.74 g/mol. Its IUPAC name is [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162832998
• Molecular Formula: C38H41NO12
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.26
• IUPAC Name: [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-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/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O
• InChI: InChI=1S/C38H41NO12/c1-18-32(43)36(47)37(48)38(49-18)51-27-16-25-31(34(45)28(27)22-8-11-39-12-9-22)35(46)29-23(17-41)15-26(50-19(2)42)24(30(29)33(25)44)7-6-20-4-3-5-21(14-20)10-13-40/h3-7,14-16,18,22,32,36-41,43,45,47-48H,8-13,17H2,1-2H3/b7-6+/t18-,32+,36+,37+,38+/m0/s1
• InChIKey: LLKAYOISKKTAAK-WTMZZGPRSA-N
• XLogP: 1.96
• TPSA: 212.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	1.96
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162832998) is [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-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-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-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/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O.

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

The InChIKey is LLKAYOISKKTAAK-WTMZZGPRSA-N. The full InChI is InChI=1S/C38H41NO12/c1-18-32(43)36(47)37(48)38(49-18)51-27-16-25-31(34(45)28(27)22-8-11-39-12-9-22)35(46)29-23(17-41)15-26(50-19(2)42)24(30(29)33(25)44)7-6-20-4-3-5-21(14-20)10-13-40/h3-7,14-16,18,22,32,36-41,43,45,47-48H,8-13,17H2,1-2H3/b7-6+/t18-,32+,36+,37+,38+/m0/s1.

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

[5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 703.74 g/mol, XLogP of 1.96, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-9,10-dioxo-6-piperidin-4-yl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162832998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).