(7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

C35H37ClFNO9 — CID 91123696

About (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

(7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 91123696) has the molecular formula C35H37ClFNO9 and a molecular weight of 670.13 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 91123696
• Molecular Formula: C35H37ClFNO9
• Molecular Weight: 670.13 g/mol
• Exact Mass: 669.21
• IUPAC Name: (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(C)C(O)C(NCc2ccc(F)cc2)C1.Cl
• InChI: InChI=1S/C35H36FNO9.ClH/c1-16-11-20(12-23(30(16)39)37-15-18-7-9-19(36)10-8-18)46-25-14-35(44,17(2)38)13-22-27(25)34(43)29-28(32(22)41)31(40)21-5-4-6-24(45-3)26(21)33(29)42;/h4-10,16,20,23,25,30,37,39,41,43-44H,11-15H2,1-3H3;1H/t16?,20?,23?,25-,30?,35-;/m0./s1
• InChIKey: AWIVZUPDXSSFMH-GPMYZQBMSA-N
• XLogP: 4.08
• TPSA: 162.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.13
LogP ≤ 5	4.08
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-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The IUPAC name of (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 91123696) is (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

What is the SMILES notation for (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The canonical SMILES for (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(C)C(O)C(NCc2ccc(F)cc2)C1.Cl.

What is the InChIKey of (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The InChIKey is AWIVZUPDXSSFMH-GPMYZQBMSA-N. The full InChI is InChI=1S/C35H36FNO9.ClH/c1-16-11-20(12-23(30(16)39)37-15-18-7-9-19(36)10-8-18)46-25-14-35(44,17(2)38)13-22-27(25)34(43)29-28(32(22)41)31(40)21-5-4-6-24(45-3)26(21)33(29)42;/h4-10,16,20,23,25,30,37,39,41,43-44H,11-15H2,1-3H3;1H/t16?,20?,23?,25-,30?,35-;/m0./s1.

What are the key properties of (7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

(7S,9S)-9-acetyl-7-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 670.13 g/mol, XLogP of 4.08, 7 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-[3-[(4-fluorophenyl)methylamino]-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 91123696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).