N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide

C34H36N4O12S — CID 54610784

About N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide

N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide (PubChem CID 54610784) has the molecular formula C34H36N4O12S and a molecular weight of 724.75 g/mol. Its IUPAC name is N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide
• PubChem CID: 54610784
• Molecular Formula: C34H36N4O12S
• Molecular Weight: 724.75 g/mol
• Exact Mass: 724.21
• IUPAC Name: N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C34H36N4O12S/c1-14-28(39)20(35)11-23(49-14)50-22-13-34(45,15(2)37-38-33(44)16-7-9-17(10-8-16)51(36,46)47)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(48-3)24(18)31(27)42/h4-10,14,20,22-23,28,39,41,43,45H,11-13,35H2,1-3H3,(H,38,44)(H2,36,46,47)/b37-15+/t14?,20?,22-,23?,28?,34-/m0/s1
• InChIKey: FODBKUMMQCEKPS-IYWJBJIBSA-N
• XLogP: 0.89
• TPSA: 270.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.75
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide?

The IUPAC name of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide (CID 54610784) is N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide.

What is the SMILES notation for N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide?

The canonical SMILES for N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.

What is the InChIKey of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide?

The InChIKey is FODBKUMMQCEKPS-IYWJBJIBSA-N. The full InChI is InChI=1S/C34H36N4O12S/c1-14-28(39)20(35)11-23(49-14)50-22-13-34(45,15(2)37-38-33(44)16-7-9-17(10-8-16)51(36,46)47)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(48-3)24(18)31(27)42/h4-10,14,20,22-23,28,39,41,43,45H,11-13,35H2,1-3H3,(H,38,44)(H2,36,46,47)/b37-15+/t14?,20?,22-,23?,28?,34-/m0/s1.

What are the key properties of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide?

N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide has a molecular weight of 724.75 g/mol, XLogP of 0.89, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide is sourced from PubChem (CID 54610784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).