N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride

C38H47ClN4O12 — CID 172935977

About N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride

N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride (PubChem CID 172935977) has the molecular formula C38H47ClN4O12 and a molecular weight of 787.26 g/mol. Its IUPAC name is N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride
• PubChem CID: 172935977
• Molecular Formula: C38H47ClN4O12
• Molecular Weight: 787.26 g/mol
• Exact Mass: 786.29
• IUPAC Name: N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride
• SMILES: CC1O[C@@H](O[C@H]2C[C@](O)(/C(CO)=N/NC(=O)CCCCCN3C(=O)C=CC3C)Cc3c(O)c4c(c(O)c32)C(=O)c2c(CO)cccc2C4=O)C[C@@H](N)[C@H]1O.Cl
• InChI: InChI=1S/C38H46N4O12.ClH/c1-18-10-11-27(46)42(18)12-5-3-4-9-26(45)41-40-25(17-44)38(52)14-22-30(24(15-38)54-28-13-23(39)33(47)19(2)53-28)37(51)32-31(35(22)49)34(48)21-8-6-7-20(16-43)29(21)36(32)50;/h6-8,10-11,18-19,23-24,28,33,43-44,47,49,51-52H,3-5,9,12-17,39H2,1-2H3,(H,41,45);1H/b40-25+;/t18?,19?,23-,24+,28+,33+,38+;/m1./s1
• InChIKey: DRLHCCWRDITGIS-AJWJMKFFSA-N
• XLogP: 1.16
• TPSA: 261.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.26
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride?

The IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride (CID 172935977) is N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride.

What is the SMILES notation for N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride?

The canonical SMILES for N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride is CC1O[C@@H](O[C@H]2C[C@](O)(/C(CO)=N/NC(=O)CCCCCN3C(=O)C=CC3C)Cc3c(O)c4c(c(O)c32)C(=O)c2c(CO)cccc2C4=O)C[C@@H](N)[C@H]1O.Cl.

What is the InChIKey of N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride?

The InChIKey is DRLHCCWRDITGIS-AJWJMKFFSA-N. The full InChI is InChI=1S/C38H46N4O12.ClH/c1-18-10-11-27(46)42(18)12-5-3-4-9-26(45)41-40-25(17-44)38(52)14-22-30(24(15-38)54-28-13-23(39)33(47)19(2)53-28)37(51)32-31(35(22)49)34(48)21-8-6-7-20(16-43)29(21)36(32)50;/h6-8,10-11,18-19,23-24,28,33,43-44,47,49,51-52H,3-5,9,12-17,39H2,1-2H3,(H,41,45);1H/b40-25+;/t18?,19?,23-,24+,28+,33+,38+;/m1./s1.

What are the key properties of N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride?

N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride has a molecular weight of 787.26 g/mol, XLogP of 1.16, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(2S,4S)-4-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)hexanamide;hydrochloride is sourced from PubChem (CID 172935977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).