ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate

C28H31N5O9 — CID 58627573

About ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate

ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate (PubChem CID 58627573) has the molecular formula C28H31N5O9 and a molecular weight of 581.58 g/mol. Its IUPAC name is ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate
• PubChem CID: 58627573
• Molecular Formula: C28H31N5O9
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.21
• IUPAC Name: ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)[nH]1
• InChI: InChI=1S/C28H31N5O9/c1-4-42-26(40)15-10-31-27(32-15)30-9-12-7-16(33(2)3)14-6-11-5-13-8-17(34)20(25(29)39)24(38)28(13,41)23(37)18(11)22(36)19(14)21(12)35/h7,10-11,13,35-36,38,41H,4-6,8-9H2,1-3H3,(H2,29,39)(H2,30,31,32)/t11-,13+,28+/m1/s1
• InChIKey: RZESHKFHPAXYLD-ZAJJBHLZSA-N
• XLogP: 1.00
• TPSA: 228.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?

The IUPAC name of ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate (CID 58627573) is ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(NCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)[nH]1.

What is the InChIKey of ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?

The InChIKey is RZESHKFHPAXYLD-ZAJJBHLZSA-N. The full InChI is InChI=1S/C28H31N5O9/c1-4-42-26(40)15-10-31-27(32-15)30-9-12-7-16(33(2)3)14-6-11-5-13-8-17(34)20(25(29)39)24(38)28(13,41)23(37)18(11)22(36)19(14)21(12)35/h7,10-11,13,35-36,38,41H,4-6,8-9H2,1-3H3,(H2,29,39)(H2,30,31,32)/t11-,13+,28+/m1/s1.

What are the key properties of ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?

ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate has a molecular weight of 581.58 g/mol, XLogP of 1.00, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 58627573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).