(4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H36N2O7 — CID 157304157

About (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157304157) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157304157
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(CCCC(C)(C)C)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C28H36N2O7/c1-27(2,3)10-6-7-13-8-9-17(31)19-15(13)11-14-12-16-21(30(4)5)23(33)20(26(29)36)25(35)28(16,37)24(34)18(14)22(19)32/h8-9,14,16,21,31-32,35,37H,6-7,10-12H2,1-5H3,(H2,29,36)/t14-,16-,21?,28-/m1/s1
• InChIKey: KEKKVYDLECKLQY-GQELBXKRSA-N
• XLogP: 2.33
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157304157) is (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(CCCC(C)(C)C)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KEKKVYDLECKLQY-GQELBXKRSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-27(2,3)10-6-7-13-8-9-17(31)19-15(13)11-14-12-16-21(30(4)5)23(33)20(26(29)36)25(35)28(16,37)24(34)18(14)22(19)32/h8-9,14,16,21,31-32,35,37H,6-7,10-12H2,1-5H3,(H2,29,36)/t14-,16-,21?,28-/m1/s1.

What are the key properties of (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 2.33, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157304157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).