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

C33H38N4O9 — CID 54741308

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

methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate (PubChem CID 54741308) has the molecular formula C33H38N4O9 and a molecular weight of 634.69 g/mol. Its IUPAC name is methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate
• PubChem CID: 54741308
• Molecular Formula: C33H38N4O9
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.26
• IUPAC Name: methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
• InChI: InChI=1S/C33H38N4O9/c1-36(2)21-12-18(14-35-13-15-6-8-16(9-7-15)32(44)46-5)26(38)23-19(21)10-17-11-20-25(37(3)4)28(40)24(31(34)43)30(42)33(20,45)29(41)22(17)27(23)39/h6-9,12,17,20,25,35,38-39,42,45H,10-11,13-14H2,1-5H3,(H2,34,43)/t17-,20-,25-,33-/m0/s1
• InChIKey: AFHLUFIHPFRPNH-OJKYVGMKSA-N
• XLogP: 1.11
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
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 methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate (CID 54741308) is methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.

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

The InChIKey is AFHLUFIHPFRPNH-OJKYVGMKSA-N. The full InChI is InChI=1S/C33H38N4O9/c1-36(2)21-12-18(14-35-13-15-6-8-16(9-7-15)32(44)46-5)26(38)23-19(21)10-17-11-20-25(37(3)4)28(40)24(31(34)43)30(42)33(20,45)29(41)22(17)27(23)39/h6-9,12,17,20,25,35,38-39,42,45H,10-11,13-14H2,1-5H3,(H2,34,43)/t17-,20-,25-,33-/m0/s1.

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

methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate has a molecular weight of 634.69 g/mol, XLogP of 1.11, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methylamino]methyl]benzoate is sourced from PubChem (CID 54741308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).