[7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate

C27H27NO8S — CID 118504958

About [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate

[7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate (PubChem CID 118504958) has the molecular formula C27H27NO8S and a molecular weight of 525.58 g/mol. Its IUPAC name is [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate.

Molecular Properties

• Compound Name: [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate
• PubChem CID: 118504958
• Molecular Formula: C27H27NO8S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.15
• IUPAC Name: [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate
• SMILES: CC1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4OS(=O)(=O)c4ccccc4)CC3CC2C(N(C)C)C1=O
• InChI: InChI=1S/C27H27NO8S/c1-14-23(29)22(28(2)3)18-13-16-12-15-8-7-11-19(36-37(34,35)17-9-5-4-6-10-17)20(15)24(30)21(16)26(32)27(18,33)25(14)31/h4-11,16,18,22,30-31,33H,12-13H2,1-3H3
• InChIKey: MBLLINPOYVMMMJ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 141.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate?

The IUPAC name of [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate (CID 118504958) is [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate.

What is the SMILES notation for [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate?

The canonical SMILES for [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate is CC1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4OS(=O)(=O)c4ccccc4)CC3CC2C(N(C)C)C1=O.

What is the InChIKey of [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate?

The InChIKey is MBLLINPOYVMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO8S/c1-14-23(29)22(28(2)3)18-13-16-12-15-8-7-11-19(36-37(34,35)17-9-5-4-6-10-17)20(15)24(30)21(16)26(32)27(18,33)25(14)31/h4-11,16,18,22,30-31,33H,12-13H2,1-3H3.

What are the key properties of [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate?

[7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate has a molecular weight of 525.58 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate is sourced from PubChem (CID 118504958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).