(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H32N6O8 — CID 54726356

About (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54726356) has the molecular formula C28H32N6O8 and a molecular weight of 580.60 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54726356
• Molecular Formula: C28H32N6O8
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.23
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H32N6O8/c1-32(2)16-9-15(31-17(35)10-34-6-5-30-11-34)22(36)19-13(16)7-12-8-14-21(33(3)4)24(38)20(27(29)41)26(40)28(14,42)25(39)18(12)23(19)37/h5-6,9,11-12,14,21,36-37,40,42H,7-8,10H2,1-4H3,(H2,29,41)(H,31,35)/t12?,14?,21-,28-/m0/s1
• InChIKey: BWEFLEHTYCJLDQ-QMSJESFZSA-N
• XLogP: -0.13
• TPSA: 211.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54726356) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BWEFLEHTYCJLDQ-QMSJESFZSA-N. The full InChI is InChI=1S/C28H32N6O8/c1-32(2)16-9-15(31-17(35)10-34-6-5-30-11-34)22(36)19-13(16)7-12-8-14-21(33(3)4)24(38)20(27(29)41)26(40)28(14,42)25(39)18(12)23(19)37/h5-6,9,11-12,14,21,36-37,40,42H,7-8,10H2,1-4H3,(H2,29,41)(H,31,35)/t12?,14?,21-,28-/m0/s1.

What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.60 g/mol, XLogP of -0.13, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54726356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).