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

C21H22N2O9 — CID 95566287

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

(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 95566287) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 95566287
• Molecular Formula: C21H22N2O9
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.13
• IUPAC Name: (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](O)[C@@H]3[C@H](O)[C@@H]12
• InChI: InChI=1S/C21H22N2O9/c1-23(2)13-12-16(27)9-10(15(26)8-6(14(9)25)4-3-5-7(8)24)18(29)21(12,32)19(30)11(17(13)28)20(22)31/h3-5,9,12-14,16,24-27,30,32H,1-2H3,(H2,22,31)/t9-,12-,13+,14+,16+,21+/m1/s1
• InChIKey: VIIXGCAKWGZFBD-GFVCRYCESA-N
• XLogP: -1.57
• TPSA: 201.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 95566287) is (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](O)[C@@H]3[C@H](O)[C@@H]12.

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

The InChIKey is VIIXGCAKWGZFBD-GFVCRYCESA-N. The full InChI is InChI=1S/C21H22N2O9/c1-23(2)13-12-16(27)9-10(15(26)8-6(14(9)25)4-3-5-7(8)24)18(29)21(12,32)19(30)11(17(13)28)20(22)31/h3-5,9,12-14,16,24-27,30,32H,1-2H3,(H2,22,31)/t9-,12-,13+,14+,16+,21+/m1/s1.

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

(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 446.41 g/mol, XLogP of -1.57, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 95566287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).