(4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione

C22H22N2O8 — CID 59597473

About (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione

(4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione (PubChem CID 59597473) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione.

Molecular Properties

• Compound Name: (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione
• PubChem CID: 59597473
• Molecular Formula: C22H22N2O8
• Molecular Weight: 442.42 g/mol
• Exact Mass: 442.14
• IUPAC Name: (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione
• SMILES: CC(=O)C1=C(O)/C(=N/O)C2CC3Cc4c(N(C)C)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C22H22N2O8/c1-8(25)14-19(28)17(23-32)11-7-9-6-10-12(24(2)3)4-5-13(26)16(10)18(27)15(9)21(30)22(11,31)20(14)29/h4-5,9,11,26-28,31-32H,6-7H2,1-3H3/b23-17+/t9?,11?,22-/m1/s1
• InChIKey: RPAOAQGOXNKJTD-PNIKXVJRSA-N
• XLogP: 1.03
• TPSA: 167.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.42
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione?

The IUPAC name of (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione (CID 59597473) is (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione.

What is the SMILES notation for (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione?

The canonical SMILES for (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione is CC(=O)C1=C(O)/C(=N/O)C2CC3Cc4c(N(C)C)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione?

The InChIKey is RPAOAQGOXNKJTD-PNIKXVJRSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-8(25)14-19(28)17(23-32)11-7-9-6-10-12(24(2)3)4-5-13(26)16(10)18(27)15(9)21(30)22(11,31)20(14)29/h4-5,9,11,26-28,31-32H,6-7H2,1-3H3/b23-17+/t9?,11?,22-/m1/s1.

What are the key properties of (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione?

(4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione has a molecular weight of 442.42 g/mol, XLogP of 1.03, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione is sourced from PubChem (CID 59597473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).