(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H24N2O8 — CID 54691043

About (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691043) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54691043
• Molecular Formula: C22H24N2O8
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.15
• IUPAC Name: (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(N(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C22H24N2O8/c1-7-8-4-5-10(24(2)3)17(27)13(8)18(28)15-12(7)16(26)9-6-11(25)14(21(23)31)19(29)22(9,32)20(15)30/h4-5,7,9,12,16,26-29,32H,6H2,1-3H3,(H2,23,31)/t7-,9+,12+,16+,22+/m0/s1
• InChIKey: ZLOHXZXOZSMJCC-VVFYKUMLSA-N
• XLogP: 0.02
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	0.02
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 (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691043) is (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(N(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZLOHXZXOZSMJCC-VVFYKUMLSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-7-8-4-5-10(24(2)3)17(27)13(8)18(28)15-12(7)16(26)9-6-11(25)14(21(23)31)19(29)22(9,32)20(15)30/h4-5,7,9,12,16,26-29,32H,6H2,1-3H3,(H2,23,31)/t7-,9+,12+,16+,22+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 0.02, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).