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

C39H38N2O11 — CID 163093161

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

[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 163093161) has the molecular formula C39H38N2O11 and a molecular weight of 710.74 g/mol. Its IUPAC name is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 163093161
• Molecular Formula: C39H38N2O11
• Molecular Weight: 710.74 g/mol
• Exact Mass: 710.25
• IUPAC Name: [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-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(C(N)N)c3)c(O)c1C2=O
• InChI: InChI=1S/C39H38N2O11/c1-18-32(44)36(48)37(49)39(50-18)52-28-16-26-31(33(45)25(28)14-21-9-6-10-22(13-21)38(40)41)35(47)29-23(17-42)15-27(51-19(2)43)24(30(29)34(26)46)12-11-20-7-4-3-5-8-20/h3-13,15-16,18,32,36-39,42,44-45,48-49H,14,17,40-41H2,1-2H3/b12-11-/t18-,32+,36+,37+,39+/m0/s1
• InChIKey: XWUDXGQDZVLCSU-NFCJHNJCSA-N
• XLogP: 2.47
• TPSA: 232.09 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	710.74
LogP ≤ 5	2.47
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 [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 163093161) is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-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 [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-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(C(N)N)c3)c(O)c1C2=O.

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

The InChIKey is XWUDXGQDZVLCSU-NFCJHNJCSA-N. The full InChI is InChI=1S/C39H38N2O11/c1-18-32(44)36(48)37(49)39(50-18)52-28-16-26-31(33(45)25(28)14-21-9-6-10-22(13-21)38(40)41)35(47)29-23(17-42)15-27(51-19(2)43)24(30(29)34(26)46)12-11-20-7-4-3-5-8-20/h3-13,15-16,18,32,36-39,42,44-45,48-49H,14,17,40-41H2,1-2H3/b12-11-/t18-,32+,36+,37+,39+/m0/s1.

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

[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-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 710.74 g/mol, XLogP of 2.47, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-[(Z)-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 163093161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).