[6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[(Z)-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

C42H44N2O12 — CID 163013475

About [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[(Z)-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-4-(hydroxymethyl)-1-[(Z)-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 163013475) has the molecular formula C42H44N2O12 and a molecular weight of 768.82 g/mol. Its IUPAC name is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[(Z)-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-4-(hydroxymethyl)-1-[(Z)-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: 163013475
• Molecular Formula: C42H44N2O12
• Molecular Weight: 768.82 g/mol
• Exact Mass: 768.29
• IUPAC Name: [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[(Z)-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)Oc1cc(CO)c2c(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/C42H44N2O12/c1-20-35(48)39(52)40(53)42(54-20)56-31-18-29-34(36(49)28(31)16-24-8-4-10-25(15-24)41(43)44)38(51)32-26(19-46)17-30(55-21(2)47)27(33(32)37(29)50)12-11-23-7-3-6-22(14-23)9-5-13-45/h3-4,6-8,10-12,14-15,17-18,20,35,39-42,45-46,48-49,52-53H,5,9,13,16,19,43-44H2,1-2H3/b12-11-/t20-,35+,39+,40+,42+/m0/s1
• InChIKey: YGEPUCPFFYQXCJ-VQMRZCRASA-N
• XLogP: 2.39
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.82
LogP ≤ 5	2.39
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)-1-[(Z)-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-4-(hydroxymethyl)-1-[(Z)-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 163013475) is [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[(Z)-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-4-(hydroxymethyl)-1-[(Z)-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-4-(hydroxymethyl)-1-[(Z)-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)Oc1cc(CO)c2c(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-4-(hydroxymethyl)-1-[(Z)-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 YGEPUCPFFYQXCJ-VQMRZCRASA-N. The full InChI is InChI=1S/C42H44N2O12/c1-20-35(48)39(52)40(53)42(54-20)56-31-18-29-34(36(49)28(31)16-24-8-4-10-25(15-24)41(43)44)38(51)32-26(19-46)17-30(55-21(2)47)27(33(32)37(29)50)12-11-23-7-3-6-22(14-23)9-5-13-45/h3-4,6-8,10-12,14-15,17-18,20,35,39-42,45-46,48-49,52-53H,5,9,13,16,19,43-44H2,1-2H3/b12-11-/t20-,35+,39+,40+,42+/m0/s1.

What are the key properties of [6-[[3-(diaminomethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-1-[(Z)-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-4-(hydroxymethyl)-1-[(Z)-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 768.82 g/mol, XLogP of 2.39, 12 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)-1-[(Z)-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 163013475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).