N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide

C45H47N5O16 — CID 172989055

About N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide

N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide (PubChem CID 172989055) has the molecular formula C45H47N5O16 and a molecular weight of 913.89 g/mol. Its IUPAC name is N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide
• PubChem CID: 172989055
• Molecular Formula: C45H47N5O16
• Molecular Weight: 913.89 g/mol
• Exact Mass: 913.30
• IUPAC Name: N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(CC(=O)CCCCCN2C(=O)C=CC2=O)cc1[N+](=O)[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C45H47N5O16/c1-21-39(55)27(46)17-34(65-21)66-30-19-45(61,18-26-36(30)43(59)38-37(41(26)57)40(56)25-8-6-9-29(64-2)35(25)42(38)58)31(20-51)47-48-44(60)24-11-10-22(16-28(24)50(62)63)15-23(52)7-4-3-5-14-49-32(53)12-13-33(49)54/h6,8-13,16,21,27,30,34,39,51,55,57,59,61H,3-5,7,14-15,17-20,46H2,1-2H3,(H,48,60)/b47-31+/t21-,27-,30-,34-,39+,45-/m0/s1
• InChIKey: AEKNSGRVWIPFAD-OWFUBPGXSA-N
• XLogP: 1.72
• TPSA: 328.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.89
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide?

The IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide (CID 172989055) is N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide.

What is the SMILES notation for N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide?

The canonical SMILES for N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(CC(=O)CCCCCN2C(=O)C=CC2=O)cc1[N+](=O)[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide?

The InChIKey is AEKNSGRVWIPFAD-OWFUBPGXSA-N. The full InChI is InChI=1S/C45H47N5O16/c1-21-39(55)27(46)17-34(65-21)66-30-19-45(61,18-26-36(30)43(59)38-37(41(26)57)40(56)25-8-6-9-29(64-2)35(25)42(38)58)31(20-51)47-48-44(60)24-11-10-22(16-28(24)50(62)63)15-23(52)7-4-3-5-14-49-32(53)12-13-33(49)54/h6,8-13,16,21,27,30,34,39,51,55,57,59,61H,3-5,7,14-15,17-20,46H2,1-2H3,(H,48,60)/b47-31+/t21-,27-,30-,34-,39+,45-/m0/s1.

What are the key properties of N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide?

N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide has a molecular weight of 913.89 g/mol, XLogP of 1.72, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]-2-hydroxyethylidene]amino]-4-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-2-nitrobenzamide is sourced from PubChem (CID 172989055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).