3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

C21H22N2O8 — CID 59109061

About 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide (PubChem CID 59109061) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
• PubChem CID: 59109061
• Molecular Formula: C21H22N2O8
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.14
• IUPAC Name: 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
• SMILES: C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(C(N)=O)C(O)C(NC)C3C(O)C12
• InChI: InChI=1S/C21H22N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-5,9,12-14,16-17,23-27,31H,1H2,2H3,(H2,22,30)
• InChIKey: FNBXPNVAVIXEHU-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 190.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide (CID 59109061) is 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide is C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(C(N)=O)C(O)C(NC)C3C(O)C12.

What is the InChIKey of 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?

The InChIKey is FNBXPNVAVIXEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-5,9,12-14,16-17,23-27,31H,1H2,2H3,(H2,22,30).

What are the key properties of 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?

3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide has a molecular weight of 430.41 g/mol, XLogP of -1.77, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 59109061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).