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-butoxybenzamide;hydrochloride

C38H44ClN3O11 — CID 54600517

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-butoxybenzamide;hydrochloride

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-butoxybenzamide;hydrochloride (PubChem CID 54600517) has the molecular formula C38H44ClN3O11 and a molecular weight of 754.23 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-butoxybenzamide;hydrochloride.

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-butoxybenzamide;hydrochloride
• PubChem CID: 54600517
• Molecular Formula: C38H44ClN3O11
• Molecular Weight: 754.23 g/mol
• Exact Mass: 753.27
• 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-butoxybenzamide;hydrochloride
• SMILES: CCCCOc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1.Cl
• InChI: InChI=1S/C38H43N3O11.ClH/c1-5-6-14-50-21-12-10-20(11-13-21)37(47)41-40-19(3)38(48)16-23-29(26(17-38)52-27-15-24(39)32(42)18(2)51-27)36(46)31-30(34(23)44)33(43)22-8-7-9-25(49-4)28(22)35(31)45;/h7-13,18,24,26-27,32,42,44,46,48H,5-6,14-17,39H2,1-4H3,(H,41,47);1H/b40-19+;/t18?,24?,26-,27?,32?,38-;/m0./s1
• InChIKey: XODZATMXRHPIHP-AHJJWDLHSA-N
• XLogP: 3.85
• TPSA: 219.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.23
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': '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-butoxybenzamide;hydrochloride?

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-butoxybenzamide;hydrochloride (CID 54600517) 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-butoxybenzamide;hydrochloride.

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-butoxybenzamide;hydrochloride?

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-butoxybenzamide;hydrochloride is CCCCOc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1.Cl.

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-butoxybenzamide;hydrochloride?

The InChIKey is XODZATMXRHPIHP-AHJJWDLHSA-N. The full InChI is InChI=1S/C38H43N3O11.ClH/c1-5-6-14-50-21-12-10-20(11-13-21)37(47)41-40-19(3)38(48)16-23-29(26(17-38)52-27-15-24(39)32(42)18(2)51-27)36(46)31-30(34(23)44)33(43)22-8-7-9-25(49-4)28(22)35(31)45;/h7-13,18,24,26-27,32,42,44,46,48H,5-6,14-17,39H2,1-4H3,(H,41,47);1H/b40-19+;/t18?,24?,26-,27?,32?,38-;/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-butoxybenzamide;hydrochloride?

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-butoxybenzamide;hydrochloride has a molecular weight of 754.23 g/mol, XLogP of 3.85, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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-butoxybenzamide;hydrochloride is sourced from PubChem (CID 54600517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).