(7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C33H32FNO9 — CID 24786187

About (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 24786187) has the molecular formula C33H32FNO9 and a molecular weight of 605.62 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 24786187
• Molecular Formula: C33H32FNO9
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.21
• IUPAC Name: (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(OCc4ccc(F)cc4)C(C)O2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C33H32FNO9/c1-15-32(42-14-17-7-9-18(34)10-8-17)22(35)11-24(43-15)44-23-13-33(41,16(2)36)12-21-25(23)31(40)27-26(30(21)39)28(37)19-5-3-4-6-20(19)29(27)38/h3-10,15,22-24,32,39-41H,11-14,35H2,1-2H3/t15?,22?,23-,24?,32?,33-/m0/s1
• InChIKey: PGLLQBKXSHHISZ-UYMQUTLSSA-N
• XLogP: 3.38
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 24786187) is (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(OCc4ccc(F)cc4)C(C)O2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is PGLLQBKXSHHISZ-UYMQUTLSSA-N. The full InChI is InChI=1S/C33H32FNO9/c1-15-32(42-14-17-7-9-18(34)10-8-17)22(35)11-24(43-15)44-23-13-33(41,16(2)36)12-21-25(23)31(40)27-26(30(21)39)28(37)19-5-3-4-6-20(19)29(27)38/h3-10,15,22-24,32,39-41H,11-14,35H2,1-2H3/t15?,22?,23-,24?,32?,33-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 605.62 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 24786187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).