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

C27H28FNO10 — CID 10187360

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

(7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 10187360) has the molecular formula C27H28FNO10 and a molecular weight of 545.52 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 10187360
• Molecular Formula: C27H28FNO10
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.17
• IUPAC Name: (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1C[C@@H](N)[C@@H](O)[C@@H](CF)O1
• InChI: InChI=1S/C27H28FNO10/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(29)24(33)16(9-28)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,13,15-17,24,32-33,35-36H,6-9,29H2,1-2H3/t13-,15+,16-,17?,24-,27+/m1/s1
• InChIKey: IFDUDHDWENQNOD-STXMCVQLSA-N
• XLogP: 0.98
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 10187360) is (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1C[C@@H](N)[C@@H](O)[C@@H](CF)O1.

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

The InChIKey is IFDUDHDWENQNOD-STXMCVQLSA-N. The full InChI is InChI=1S/C27H28FNO10/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(29)24(33)16(9-28)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,13,15-17,24,32-33,35-36H,6-9,29H2,1-2H3/t13-,15+,16-,17?,24-,27+/m1/s1.

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

(7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 545.52 g/mol, XLogP of 0.98, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 10187360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).