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

C26H36N4O11S — CID 67782679

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

(4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 67782679) has the molecular formula C26H36N4O11S and a molecular weight of 612.66 g/mol. Its IUPAC name is (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• PubChem CID: 67782679
• Molecular Formula: C26H36N4O11S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.21
• IUPAC Name: (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• SMILES: CCCN(CC)c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=S(=O)(O)O
• InChI: InChI=1S/C26H34N4O7.H2O4S/c1-5-7-30(6-2)15-10-14(27)20(31)17-12(15)8-11-9-13-19(29(3)4)22(33)18(25(28)36)24(35)26(13,37)23(34)16(11)21(17)32;1-5(2,3)4/h10-11,13,19,31-32,35,37H,5-9,27H2,1-4H3,(H2,28,36);(H2,1,2,3,4)/t11?,13?,19-,26-;/m0./s1
• InChIKey: QNPZQYPESBJFMU-NKUVIKHNSA-N
• XLogP: 0.13
• TPSA: 265.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The IUPAC name of (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 67782679) is (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-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,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The canonical SMILES for (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CCCN(CC)c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=S(=O)(O)O.

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

The InChIKey is QNPZQYPESBJFMU-NKUVIKHNSA-N. The full InChI is InChI=1S/C26H34N4O7.H2O4S/c1-5-7-30(6-2)15-10-14(27)20(31)17-12(15)8-11-9-13-19(29(3)4)22(33)18(25(28)36)24(35)26(13,37)23(34)16(11)21(17)32;1-5(2,3)4/h10-11,13,19,31-32,35,37H,5-9,27H2,1-4H3,(H2,28,36);(H2,1,2,3,4)/t11?,13?,19-,26-;/m0./s1.

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

(4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 612.66 g/mol, XLogP of 0.13, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 67782679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).