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

C25H24FNO9 — CID 138614725

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

(7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 138614725) has the molecular formula C25H24FNO9 and a molecular weight of 501.46 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 138614725
• Molecular Formula: C25H24FNO9
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.14
• IUPAC Name: (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-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](O[C@H]2C[C@H](N)[C@H](O)CO2)C1)C(=O)c1c(F)cccc1C3=O
• InChI: InChI=1S/C25H24FNO9/c1-9(28)25(34)6-11-18(15(7-25)36-16-5-13(27)14(29)8-35-16)24(33)20-19(22(11)31)21(30)10-3-2-4-12(26)17(10)23(20)32/h2-4,13-16,29,31,33-34H,5-8,27H2,1H3/t13-,14+,15-,16-,25-/m0/s1
• InChIKey: UOYXSLFCHSLYLD-UKTDTPENSA-N
• XLogP: 0.77
• TPSA: 176.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
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-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 138614725) is (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-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](O[C@H]2C[C@H](N)[C@H](O)CO2)C1)C(=O)c1c(F)cccc1C3=O.

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

The InChIKey is UOYXSLFCHSLYLD-UKTDTPENSA-N. The full InChI is InChI=1S/C25H24FNO9/c1-9(28)25(34)6-11-18(15(7-25)36-16-5-13(27)14(29)8-35-16)24(33)20-19(22(11)31)21(30)10-3-2-4-12(26)17(10)23(20)32/h2-4,13-16,29,31,33-34H,5-8,27H2,1H3/t13-,14+,15-,16-,25-/m0/s1.

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

(7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 501.46 g/mol, XLogP of 0.77, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 138614725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).