N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide

C36H39N3O10 — CID 99655730

About N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide

N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide (PubChem CID 99655730) has the molecular formula C36H39N3O10 and a molecular weight of 673.72 g/mol. Its IUPAC name is N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide
• PubChem CID: 99655730
• Molecular Formula: C36H39N3O10
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.26
• IUPAC Name: N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)N/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1
• InChI: InChI=1S/C36H39N3O10/c1-5-18-9-11-19(12-10-18)35(45)39-38-17(3)36(46)14-21-27(24(15-36)49-25-13-22(37)30(40)16(2)48-25)34(44)29-28(32(21)42)31(41)20-7-6-8-23(47-4)26(20)33(29)43/h6-12,16,22,24-25,30,40,42,44,46H,5,13-15,37H2,1-4H3,(H,39,45)/b38-17+/t16-,22-,24+,25+,30+,36+/m0/s1
• InChIKey: XGTQLDPXWUNPCN-PUSMVNMPSA-N
• XLogP: 2.81
• TPSA: 210.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide?

The IUPAC name of N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide (CID 99655730) is N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide.

What is the SMILES notation for N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide?

The canonical SMILES for N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide is CCc1ccc(C(=O)N/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1.

What is the InChIKey of N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide?

The InChIKey is XGTQLDPXWUNPCN-PUSMVNMPSA-N. The full InChI is InChI=1S/C36H39N3O10/c1-5-18-9-11-19(12-10-18)35(45)39-38-17(3)36(46)14-21-27(24(15-36)49-25-13-22(37)30(40)16(2)48-25)34(44)29-28(32(21)42)31(41)20-7-6-8-23(47-4)26(20)33(29)43/h6-12,16,22,24-25,30,40,42,44,46H,5,13-15,37H2,1-4H3,(H,39,45)/b38-17+/t16-,22-,24+,25+,30+,36+/m0/s1.

What are the key properties of N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide?

N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide has a molecular weight of 673.72 g/mol, XLogP of 2.81, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[(2R,4R)-4-[(2S,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]ethylideneamino]-4-ethylbenzamide is sourced from PubChem (CID 99655730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).