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

C43H42O15 — CID 162920399

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

[6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162920399) has the molecular formula C43H42O15 and a molecular weight of 798.79 g/mol. Its IUPAC name is [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162920399
• Molecular Formula: C43H42O15
• Molecular Weight: 798.79 g/mol
• Exact Mass: 798.25
• IUPAC Name: [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C43H42O15/c1-21-40(52)43(54,55)41(53)42(56-21)58-33-17-30-36(37(49)29(33)15-25-9-4-10-26(18-45)31(25)20-47)39(51)34-27(19-46)16-32(57-22(2)48)28(35(34)38(30)50)12-11-24-7-3-6-23(14-24)8-5-13-44/h3-4,6-7,9-12,14,16-17,20-21,40-42,44-46,49,52-55H,5,8,13,15,18-19H2,1-2H3/t21-,40-,41+,42-/m1/s1
• InChIKey: UAFGHZRXBNYWEY-LQYMRMDRSA-N
• XLogP: 2.10
• TPSA: 257.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.79
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

The IUPAC name of [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162920399) is [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

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

The canonical SMILES for [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O.

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

The InChIKey is UAFGHZRXBNYWEY-LQYMRMDRSA-N. The full InChI is InChI=1S/C43H42O15/c1-21-40(52)43(54,55)41(53)42(56-21)58-33-17-30-36(37(49)29(33)15-25-9-4-10-26(18-45)31(25)20-47)39(51)34-27(19-46)16-32(57-22(2)48)28(35(34)38(30)50)12-11-24-7-3-6-23(14-24)8-5-13-44/h3-4,6-7,9-12,14,16-17,20-21,40-42,44-46,49,52-55H,5,8,13,15,18-19H2,1-2H3/t21-,40-,41+,42-/m1/s1.

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

[6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 798.79 g/mol, XLogP of 2.10, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162920399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).