N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide

C39H49N3O11 — CID 172966480

About N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide

N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide (PubChem CID 172966480) has the molecular formula C39H49N3O11 and a molecular weight of 735.83 g/mol. Its IUPAC name is N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide
• PubChem CID: 172966480
• Molecular Formula: C39H49N3O11
• Molecular Weight: 735.83 g/mol
• Exact Mass: 735.34
• IUPAC Name: N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N\NC(=O)CCOC1/C=C\CCCCC1)C[C@@H]3OC1C[C@@H](C)[C@@H](C)[C@@H](N)O1
• InChI: InChI=1S/C39H49N3O11/c1-20-16-29(53-38(40)21(20)2)52-26-18-39(49,27(19-43)41-42-28(44)14-15-51-22-10-7-5-4-6-8-11-22)17-24-31(26)37(48)33-32(35(24)46)34(45)23-12-9-13-25(50-3)30(23)36(33)47/h7,9-10,12-13,20-22,26,29,38,43,46,48-49H,4-6,8,11,14-19,40H2,1-3H3,(H,42,44)/b10-7-,41-27-/t20-,21-,22?,26+,29?,38+,39+/m1/s1
• InChIKey: WZPYZANLXYSHMD-HPKMNTAFSA-N
• XLogP: 3.68
• 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	735.83
LogP ≤ 5	3.68
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide?

The IUPAC name of N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide (CID 172966480) is N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide.

What is the SMILES notation for N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide?

The canonical SMILES for N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N\NC(=O)CCOC1/C=C\CCCCC1)C[C@@H]3OC1C[C@@H](C)[C@@H](C)[C@@H](N)O1.

What is the InChIKey of N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide?

The InChIKey is WZPYZANLXYSHMD-HPKMNTAFSA-N. The full InChI is InChI=1S/C39H49N3O11/c1-20-16-29(53-38(40)21(20)2)52-26-18-39(49,27(19-43)41-42-28(44)14-15-51-22-10-7-5-4-6-8-11-22)17-24-31(26)37(48)33-32(35(24)46)34(45)23-12-9-13-25(50-3)30(23)36(33)47/h7,9-10,12-13,20-22,26,29,38,43,46,48-49H,4-6,8,11,14-19,40H2,1-3H3,(H,42,44)/b10-7-,41-27-/t20-,21-,22?,26+,29?,38+,39+/m1/s1.

What are the key properties of N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide?

N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide has a molecular weight of 735.83 g/mol, XLogP of 3.68, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide is sourced from PubChem (CID 172966480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).