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

C39H38N2O12 — CID 163077699

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

[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 163077699) has the molecular formula C39H38N2O12 and a molecular weight of 726.74 g/mol. Its IUPAC name is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-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-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 163077699
• Molecular Formula: C39H38N2O12
• Molecular Weight: 726.74 g/mol
• Exact Mass: 726.24
• IUPAC Name: [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-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=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O
• InChI: InChI=1S/C39H38N2O12/c1-18-35(47)39(49,50)36(48)38(51-18)53-28-16-26-31(32(44)25(28)14-21-9-6-10-22(13-21)37(40)41)34(46)29-23(17-42)15-27(52-19(2)43)24(30(29)33(26)45)12-11-20-7-4-3-5-8-20/h3-13,15-16,18,35-38,42,44,47-50H,14,17,40-41H2,1-2H3/t18-,35-,36+,38-/m1/s1
• InChIKey: QJTLPRHKHAFZTM-OQQVFDTJSA-N
• XLogP: 1.79
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.74
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-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-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 163077699) is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-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-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-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-(2-phenylethenyl)-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=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)C(O)(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-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The InChIKey is QJTLPRHKHAFZTM-OQQVFDTJSA-N. The full InChI is InChI=1S/C39H38N2O12/c1-18-35(47)39(49,50)36(48)38(51-18)53-28-16-26-31(32(44)25(28)14-21-9-6-10-22(13-21)37(40)41)34(46)29-23(17-42)15-27(52-19(2)43)24(30(29)33(26)45)12-11-20-7-4-3-5-8-20/h3-13,15-16,18,35-38,42,44,47-50H,14,17,40-41H2,1-2H3/t18-,35-,36+,38-/m1/s1.

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

[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 726.74 g/mol, XLogP of 1.79, 9 rotatable bonds, 8 hydrogen bond donors, and 14 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-(2-phenylethenyl)-7-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 163077699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).