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

C45H48N2O14 — CID 162890721

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

[6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162890721) has the molecular formula C45H48N2O14 and a molecular weight of 840.88 g/mol. Its IUPAC name is [6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162890721
• Molecular Formula: C45H48N2O14
• Molecular Weight: 840.88 g/mol
• Exact Mass: 840.31
• IUPAC Name: [6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(C[C@H](O)CCCO)c1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C45H48N2O14/c1-21-38(53)42(57)43(58)45(59-21)61-34-18-31-37(39(54)30(34)16-25-8-4-10-28(44(46)47)32(25)20-50)41(56)35-26(19-49)17-33(60-22(2)51)29(36(35)40(31)55)12-11-23-6-3-7-24(14-23)15-27(52)9-5-13-48/h3-4,6-8,10-12,14,17-18,20-21,27,38,42-45,48-49,52-54,57-58H,5,9,13,15-16,19,46-47H2,1-2H3/t21-,27-,38-,42-,43-,45-/m1/s1
• InChIKey: KKKMAHVYQUAPTL-NMCKOTEDSA-N
• XLogP: 1.96
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.88
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162890721) is [6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

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

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

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

The InChIKey is KKKMAHVYQUAPTL-NMCKOTEDSA-N. The full InChI is InChI=1S/C45H48N2O14/c1-21-38(53)42(57)43(58)45(59-21)61-34-18-31-37(39(54)30(34)16-25-8-4-10-28(44(46)47)32(25)20-50)41(56)35-26(19-49)17-33(60-22(2)51)29(36(35)40(31)55)12-11-23-6-3-7-24(14-23)15-27(52)9-5-13-48/h3-4,6-8,10-12,14,17-18,20-21,27,38,42-45,48-49,52-54,57-58H,5,9,13,15-16,19,46-47H2,1-2H3/t21-,27-,38-,42-,43-,45-/m1/s1.

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

[6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 840.88 g/mol, XLogP of 1.96, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-1-[2-[3-[(2R)-2,5-dihydroxypentyl]phenyl]ethenyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162890721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).