N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C39H44N4O13 — CID 89093895

About N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 89093895) has the molecular formula C39H44N4O13 and a molecular weight of 776.80 g/mol. Its IUPAC name is N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 89093895
• Molecular Formula: C39H44N4O13
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.29
• IUPAC Name: N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C[C@@H]3O[C@H]1CC(N)[C@H](O)C(C)O1
• InChI: InChI=1S/C39H44N4O13/c1-17-33(47)22(40)12-28(55-17)56-24-14-39(53,25(16-44)41-42-38(52)19-8-6-18(7-9-19)15-43-26(45)10-11-27(43)46)13-21-30(24)37(51)32-31(35(21)49)34(48)20-4-3-5-23(54-2)29(20)36(32)50/h3-5,10-11,17-19,22,24,28,33,44,47,49,51,53H,6-9,12-16,40H2,1-2H3,(H,42,52)/b41-25+/t17?,18?,19?,22?,24-,28-,33+,39-/m0/s1
• InChIKey: OAXJSGUKYZPSNE-OYBYKVJASA-N
• XLogP: 0.64
• TPSA: 267.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.80
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 89093895) is N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C[C@@H]3O[C@H]1CC(N)[C@H](O)C(C)O1.

What is the InChIKey of N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The InChIKey is OAXJSGUKYZPSNE-OYBYKVJASA-N. The full InChI is InChI=1S/C39H44N4O13/c1-17-33(47)22(40)12-28(55-17)56-24-14-39(53,25(16-44)41-42-38(52)19-8-6-18(7-9-19)15-43-26(45)10-11-27(43)46)13-21-30(24)37(51)32-31(35(21)49)34(48)20-4-3-5-23(54-2)29(20)36(32)50/h3-5,10-11,17-19,22,24,28,33,44,47,49,51,53H,6-9,12-16,40H2,1-2H3,(H,42,52)/b41-25+/t17?,18?,19?,22?,24-,28-,33+,39-/m0/s1.

What are the key properties of N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 776.80 g/mol, XLogP of 0.64, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(2S,4S)-4-[(2R,5S)-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-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89093895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).