[1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate

C49H55N3O13 — CID 163083078

About [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate

[1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate (PubChem CID 163083078) has the molecular formula C49H55N3O13 and a molecular weight of 893.99 g/mol. Its IUPAC name is [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate
• PubChem CID: 163083078
• Molecular Formula: C49H55N3O13
• Molecular Weight: 893.99 g/mol
• Exact Mass: 893.37
• IUPAC Name: [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCN)c1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C49H55N3O13/c1-24(55)63-36-20-29(22-53)38-39(32(36)15-14-25-7-4-8-26(17-25)18-30(56)12-6-16-50)42(58)34-21-37(64-49-46(62)44(60)45(61)47(65-49)27-9-2-3-10-27)33(41(57)40(34)43(38)59)19-28-11-5-13-31(48(51)52)35(28)23-54/h4-5,7-8,11,13-15,17,20-21,23,27,30,44-49,53,56-57,60-62H,2-3,6,9-10,12,16,18-19,22,50-52H2,1H3/b15-14+/t30-,44-,45+,46-,47+,49+/m1/s1
• InChIKey: WSVMORCVLBZEJX-BORVVQIISA-N
• XLogP: 3.09
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.99
LogP ≤ 5	3.09
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 [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

The IUPAC name of [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate (CID 163083078) is [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate.

What is the SMILES notation for [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

The canonical SMILES for [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCN)c1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[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 [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

The InChIKey is WSVMORCVLBZEJX-BORVVQIISA-N. The full InChI is InChI=1S/C49H55N3O13/c1-24(55)63-36-20-29(22-53)38-39(32(36)15-14-25-7-4-8-26(17-25)18-30(56)12-6-16-50)42(58)34-21-37(64-49-46(62)44(60)45(61)47(65-49)27-9-2-3-10-27)33(41(57)40(34)43(38)59)19-28-11-5-13-31(48(51)52)35(28)23-54/h4-5,7-8,11,13-15,17,20-21,23,27,30,44-49,53,56-57,60-62H,2-3,6,9-10,12,16,18-19,22,50-52H2,1H3/b15-14+/t30-,44-,45+,46-,47+,49+/m1/s1.

What are the key properties of [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate?

[1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate has a molecular weight of 893.99 g/mol, XLogP of 3.09, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-2-[3-[(2R)-5-amino-2-hydroxypentyl]phenyl]ethenyl]-7-[(2R,3R,4R,5S,6S)-6-cyclopentyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[3-(diaminomethyl)-2-formylphenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracen-2-yl] acetate is sourced from PubChem (CID 163083078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).