(4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide

C23H18N4O8 — CID 136652218

About (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide

(4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 136652218) has the molecular formula C23H18N4O8 and a molecular weight of 478.42 g/mol. Its IUPAC name is (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 136652218
• Molecular Formula: C23H18N4O8
• Molecular Weight: 478.42 g/mol
• Exact Mass: 478.11
• IUPAC Name: (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C(NO)[C@@H]2Cc3cc4c(-c5cnccn5)ccc(O)c4c(O)c3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C23H18N4O8/c24-22(33)16-19(30)17(27-35)11-6-8-5-10-9(12-7-25-3-4-26-12)1-2-13(28)15(10)18(29)14(8)20(31)23(11,34)21(16)32/h1-5,7,11,16-17,27-29,34-35H,6H2,(H2,24,33)/t11-,16?,17?,23-/m0/s1
• InChIKey: RBNUKGUPYZIJRF-LXVQYGTOSA-N
• XLogP: -0.61
• TPSA: 213.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 136652218) is (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide is NC(=O)C1C(=O)C(NO)[C@@H]2Cc3cc4c(-c5cnccn5)ccc(O)c4c(O)c3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is RBNUKGUPYZIJRF-LXVQYGTOSA-N. The full InChI is InChI=1S/C23H18N4O8/c24-22(33)16-19(30)17(27-35)11-6-8-5-10-9(12-7-25-3-4-26-12)1-2-13(28)15(10)18(29)14(8)20(31)23(11,34)21(16)32/h1-5,7,11,16-17,27-29,34-35H,6H2,(H2,24,33)/t11-,16?,17?,23-/m0/s1.

What are the key properties of (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 478.42 g/mol, XLogP of -0.61, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 136652218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).