N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide

C33H32N4O13 — CID 88561443

About N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 88561443) has the molecular formula C33H32N4O13 and a molecular weight of 692.63 g/mol. Its IUPAC name is N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 88561443
• Molecular Formula: C33H32N4O13
• Molecular Weight: 692.63 g/mol
• Exact Mass: 692.20
• IUPAC Name: N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(CO)=N/NC(=O)CCN1C(=O)C=CC1=O)C[C@@H]3OC1CC(N)C(O)=CO1
• InChI: InChI=1S/C33H32N4O13/c1-48-18-4-2-3-14-25(18)31(45)28-27(29(14)43)30(44)15-10-33(47,11-19(26(15)32(28)46)50-24-9-16(34)17(39)13-49-24)20(12-38)35-36-21(40)7-8-37-22(41)5-6-23(37)42/h2-6,13,16,19,24,38-39,44,46-47H,7-12,34H2,1H3,(H,36,40)/b35-20+/t16?,19-,24?,33?/m0/s1
• InChIKey: FKSBRMGNGZCLOE-NMSMTUPMSA-N
• XLogP: -0.13
• TPSA: 267.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	-0.13
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-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 88561443) is N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(CO)=N/NC(=O)CCN1C(=O)C=CC1=O)C[C@@H]3OC1CC(N)C(O)=CO1.

What is the InChIKey of N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is FKSBRMGNGZCLOE-NMSMTUPMSA-N. The full InChI is InChI=1S/C33H32N4O13/c1-48-18-4-2-3-14-25(18)31(45)28-27(29(14)43)30(44)15-10-33(47,11-19(26(15)32(28)46)50-24-9-16(34)17(39)13-49-24)20(12-38)35-36-21(40)7-8-37-22(41)5-6-23(37)42/h2-6,13,16,19,24,38-39,44,46-47H,7-12,34H2,1H3,(H,36,40)/b35-20+/t16?,19-,24?,33?/m0/s1.

What are the key properties of N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 692.63 g/mol, XLogP of -0.13, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 88561443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).