(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H25N3O8 — CID 163707433

About (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 163707433) has the molecular formula C22H25N3O8 and a molecular weight of 459.46 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 163707433
• Molecular Formula: C22H25N3O8
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.16
• IUPAC Name: (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-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)c(O)cc(CN)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C22H25N3O8/c1-25(2)15-10-4-7-3-9-8(6-23)5-11(26)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(24)32/h5,7,10,15,26-28,31,33H,3-4,6,23H2,1-2H3,(H2,24,32)/t7-,10-,15-,22-/m0/s1
• InChIKey: BLVGWXIUQHTTPE-FGAFNYLKSA-N
• XLogP: -0.87
• TPSA: 207.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 163707433) is (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-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)c(O)cc(CN)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BLVGWXIUQHTTPE-FGAFNYLKSA-N. The full InChI is InChI=1S/C22H25N3O8/c1-25(2)15-10-4-7-3-9-8(6-23)5-11(26)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(24)32/h5,7,10,15,26-28,31,33H,3-4,6,23H2,1-2H3,(H2,24,32)/t7-,10-,15-,22-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 459.46 g/mol, XLogP of -0.87, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 163707433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).