1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H26N2O9 — CID 54698532

About 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54698532) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54698532
• Molecular Formula: C28H26N2O9
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COCC(=O)Nc1cccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C28H26N2O9/c1-39-11-20(33)30-15-4-2-3-12(8-15)16-5-6-18(31)22-17(16)9-13-7-14-10-19(32)23(27(29)37)26(36)28(14,38)25(35)21(13)24(22)34/h2-6,8,13-14,31,34,36,38H,7,9-11H2,1H3,(H2,29,37)(H,30,33)
• InChIKey: XOINTZQSGRODKW-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54698532) is 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COCC(=O)Nc1cccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.

What is the InChIKey of 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is XOINTZQSGRODKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-39-11-20(33)30-15-4-2-3-12(8-15)16-5-6-18(31)22-17(16)9-13-7-14-10-19(32)23(27(29)37)26(36)28(14,38)25(35)21(13)24(22)34/h2-6,8,13-14,31,34,36,38H,7,9-11H2,1H3,(H2,29,37)(H,30,33).

What are the key properties of 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54698532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).