1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C19H17NO9 — CID 163444848

About 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 163444848) has the molecular formula C19H17NO9 and a molecular weight of 403.34 g/mol. Its IUPAC name is 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 163444848
• Molecular Formula: C19H17NO9
• Molecular Weight: 403.34 g/mol
• Exact Mass: 403.09
• IUPAC Name: 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(O)(O)C3CC2CC1=O
• InChI: InChI=1S/C19H17NO9/c20-17(26)13-10(22)5-6-4-8-12(15(24)18(6,27)16(13)25)14(23)11-7(19(8,28)29)2-1-3-9(11)21/h1-3,6,8,21,23,25,27-29H,4-5H2,(H2,20,26)
• InChIKey: WSMJBTQRCCQPSQ-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 198.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.34
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 163444848) is 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(O)(O)C3CC2CC1=O.

What is the InChIKey of 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is WSMJBTQRCCQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO9/c20-17(26)13-10(22)5-6-4-8-12(15(24)18(6,27)16(13)25)14(23)11-7(19(8,28)29)2-1-3-9(11)21/h1-3,6,8,21,23,25,27-29H,4-5H2,(H2,20,26).

What are the key properties of 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 403.34 g/mol, XLogP of -0.98, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 163444848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).