6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C32H38N2O11 — CID 71205389

About 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione

6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 71205389) has the molecular formula C32H38N2O11 and a molecular weight of 626.66 g/mol. Its IUPAC name is 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 71205389
• Molecular Formula: C32H38N2O11
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.25
• IUPAC Name: 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCN(C)CC2O)C(O)C(C)O1
• InChI: InChI=1S/C32H38N2O11/c1-14-5-4-6-16-23(14)30(41)26-25(28(16)39)29(40)17-10-32(43,20(36)13-35)11-19(24(17)31(26)42)45-22-9-18(27(38)15(2)44-22)34-8-7-33(3)12-21(34)37/h4-6,15,18-19,21-22,27,35,37-38,40,42-43H,7-13H2,1-3H3
• InChIKey: KNYIYKLENIHQOO-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 197.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 71205389) is 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione is Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCN(C)CC2O)C(O)C(C)O1.

What is the InChIKey of 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KNYIYKLENIHQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O11/c1-14-5-4-6-16-23(14)30(41)26-25(28(16)39)29(40)17-10-32(43,20(36)13-35)11-19(24(17)31(26)42)45-22-9-18(27(38)15(2)44-22)34-8-7-33(3)12-21(34)37/h4-6,15,18-19,21-22,27,35,37-38,40,42-43H,7-13H2,1-3H3.

What are the key properties of 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione?

6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 626.66 g/mol, XLogP of -0.09, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(2-hydroxy-4-methylpiperazin-1-yl)-6-methyloxan-2-yl]oxy-4-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 71205389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).