2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide

C26H25N3O9 — CID 90749184

About 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide

2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide (PubChem CID 90749184) has the molecular formula C26H25N3O9 and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide
• PubChem CID: 90749184
• Molecular Formula: C26H25N3O9
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5occc5C(N)=O)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C26H25N3O9/c1-29(2)18-13-8-9-7-12-10(21-11(24(27)35)5-6-38-21)3-4-14(30)16(12)19(31)15(9)22(33)26(13,37)23(34)17(20(18)32)25(28)36/h3-6,9,13,15,17-18,30,37H,7-8H2,1-2H3,(H2,27,35)(H2,28,36)/t9-,13-,15?,17?,18-,26-/m1/s1
• InChIKey: ZCLKVZQABSTGNB-LORGPRFLSA-N
• XLogP: -0.77
• TPSA: 211.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide?

The IUPAC name of 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide (CID 90749184) is 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide.

What is the SMILES notation for 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide?

The canonical SMILES for 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5occc5C(N)=O)c4C[C@@H]3C[C@H]12.

What is the InChIKey of 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide?

The InChIKey is ZCLKVZQABSTGNB-LORGPRFLSA-N. The full InChI is InChI=1S/C26H25N3O9/c1-29(2)18-13-8-9-7-12-10(21-11(24(27)35)5-6-38-21)3-4-14(30)16(12)19(31)15(9)22(33)26(13,37)23(34)17(20(18)32)25(28)36/h3-6,9,13,15,17-18,30,37H,7-8H2,1-2H3,(H2,27,35)(H2,28,36)/t9-,13-,15?,17?,18-,26-/m1/s1.

What are the key properties of 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide?

2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide has a molecular weight of 523.50 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide is sourced from PubChem (CID 90749184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).