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

C41H42N2O11 — CID 162840798

About [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162840798) has the molecular formula C41H42N2O11 and a molecular weight of 738.79 g/mol. Its IUPAC name is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162840798
• Molecular Formula: C41H42N2O11
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.28
• IUPAC Name: [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1/C=C/c1cccc(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)c3)c(O)c1C2=O
• InChI: InChI=1S/C41H42N2O11/c1-20-34(46)38(50)39(51)41(52-20)54-31-19-29-33(36(48)28(31)18-24-8-4-10-25(17-24)40(42)43)35(47)27-13-14-30(53-21(2)45)26(32(27)37(29)49)12-11-23-7-3-6-22(16-23)9-5-15-44/h3-4,6-8,10-14,16-17,19-20,34,38-41,44,46,48,50-51H,5,9,15,18,42-43H2,1-2H3/b12-11+/t20-,34+,38+,39+,41+/m0/s1
• InChIKey: PCAKXSQDXUPDIX-VBYHXVAZSA-N
• XLogP: 2.90
• TPSA: 232.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	2.90
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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162840798) is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1/C=C/c1cccc(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)c3)c(O)c1C2=O.

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

The InChIKey is PCAKXSQDXUPDIX-VBYHXVAZSA-N. The full InChI is InChI=1S/C41H42N2O11/c1-20-34(46)38(50)39(51)41(52-20)54-31-19-29-33(36(48)28(31)18-24-8-4-10-25(17-24)40(42)43)35(47)27-13-14-30(53-21(2)45)26(32(27)37(29)49)12-11-23-7-3-6-22(16-23)9-5-15-44/h3-4,6-8,10-14,16-17,19-20,34,38-41,44,46,48,50-51H,5,9,15,18,42-43H2,1-2H3/b12-11+/t20-,34+,38+,39+,41+/m0/s1.

What are the key properties of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 738.79 g/mol, XLogP of 2.90, 11 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-1-[(E)-2-[3-(3-hydroxypropyl)phenyl]ethenyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162840798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).