(4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

C23H30N4O11S — CID 67783320

About (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

(4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 67783320) has the molecular formula C23H30N4O11S and a molecular weight of 570.58 g/mol. Its IUPAC name is (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• PubChem CID: 67783320
• Molecular Formula: C23H30N4O11S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.16
• IUPAC Name: (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• SMILES: CCNc1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.O=S(=O)(O)O
• InChI: InChI=1S/C23H28N4O7.H2O4S/c1-4-26-12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(2)3)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;1-5(2,3)4/h7-8,10,16,26,28-29,32,34H,4-6,24H2,1-3H3,(H2,25,33);(H2,1,2,3,4)/t8?,10?,16-,23?;/m0./s1
• InChIKey: JVOZMQXLNZHTLV-NWXYMQOASA-N
• XLogP: -0.67
• TPSA: 274.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The IUPAC name of (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 67783320) is (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

What is the SMILES notation for (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The canonical SMILES for (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CCNc1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.O=S(=O)(O)O.

What is the InChIKey of (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The InChIKey is JVOZMQXLNZHTLV-NWXYMQOASA-N. The full InChI is InChI=1S/C23H28N4O7.H2O4S/c1-4-26-12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(2)3)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;1-5(2,3)4/h7-8,10,16,26,28-29,32,34H,4-6,24H2,1-3H3,(H2,25,33);(H2,1,2,3,4)/t8?,10?,16-,23?;/m0./s1.

What are the key properties of (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

(4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 570.58 g/mol, XLogP of -0.67, 4 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-amino-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 67783320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).