7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C55H59NO22 — CID 54241687

About 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 54241687) has the molecular formula C55H59NO22 and a molecular weight of 1086.06 g/mol. Its IUPAC name is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 54241687
• Molecular Formula: C55H59NO22
• Molecular Weight: 1086.06 g/mol
• Exact Mass: 1085.35
• IUPAC Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(C)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C28H30O11.C27H29NO11/c1-11-7-18(38-12(2)23(11)31)39-16-9-28(36,17(30)10-29)8-14-20(16)27(35)22-21(25(14)33)24(32)13-5-4-6-15(37-3)19(13)26(22)34;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h4-6,11-12,16,18,23,29,31,33,35-36H,7-10H2,1-3H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
• InChIKey: QQLYTVGJKOCJQX-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 386.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.06
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 54241687) is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(C)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1.

What is the InChIKey of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is QQLYTVGJKOCJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O11.C27H29NO11/c1-11-7-18(38-12(2)23(11)31)39-16-9-28(36,17(30)10-29)8-14-20(16)27(35)22-21(25(14)33)24(32)13-5-4-6-15(37-3)19(13)26(22)34;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h4-6,11-12,16,18,23,29,31,33,35-36H,7-10H2,1-3H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3.

What are the key properties of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1086.06 g/mol, XLogP of 1.31, 10 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 54241687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).