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

C26H36N4O16S2 — CID 87732439

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

(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 87732439) has the molecular formula C26H36N4O16S2 and a molecular weight of 724.72 g/mol. Its IUPAC name is (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-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)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• PubChem CID: 87732439
• Molecular Formula: C26H36N4O16S2
• Molecular Weight: 724.72 g/mol
• Exact Mass: 724.16
• IUPAC Name: (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• SMILES: CCN(CC)c1cc(NC=O)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.O=S(=O)(O)O
• InChI: InChI=1S/C26H32N4O8.2H2O4S/c1-5-30(6-2)15-9-14(28-10-31)20(32)17-12(15)7-11-8-13-19(29(3)4)22(34)18(25(27)37)24(36)26(13,38)23(35)16(11)21(17)33;2*1-5(2,3)4/h9-11,13,19,32-33,36,38H,5-8H2,1-4H3,(H2,27,37)(H,28,31);2*(H2,1,2,3,4)/t11?,13?,19-,26-;;/m0../s1
• InChIKey: VWXUTOSOUHMYDI-UNPXTDJUSA-N
• XLogP: -0.93
• TPSA: 342.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.72
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-7-(diethylamino)-4-(dimethylamino)-9-formamido-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)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 87732439) is (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-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)-7-(diethylamino)-4-(dimethylamino)-9-formamido-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)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CCN(CC)c1cc(NC=O)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.O=S(=O)(O)O.

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

The InChIKey is VWXUTOSOUHMYDI-UNPXTDJUSA-N. The full InChI is InChI=1S/C26H32N4O8.2H2O4S/c1-5-30(6-2)15-9-14(28-10-31)20(32)17-12(15)7-11-8-13-19(29(3)4)22(34)18(25(27)37)24(36)26(13,38)23(35)16(11)21(17)33;2*1-5(2,3)4/h9-11,13,19,32-33,36,38H,5-8H2,1-4H3,(H2,27,37)(H,28,31);2*(H2,1,2,3,4)/t11?,13?,19-,26-;;/m0../s1.

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

(4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 724.72 g/mol, XLogP of -0.93, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-7-(diethylamino)-4-(dimethylamino)-9-formamido-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 87732439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).