(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

C34H35ClN2O12 — CID 91079688

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 91079688) has the molecular formula C34H35ClN2O12 and a molecular weight of 699.11 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 91079688
• Molecular Formula: C34H35ClN2O12
• Molecular Weight: 699.11 g/mol
• Exact Mass: 698.19
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-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(NCc2ccc([N+](=O)[O-])cc2)C(O)C(C)O1.Cl
• InChI: InChI=1S/C34H34N2O12.ClH/c1-15-29(38)21(35-14-17-7-9-18(10-8-17)36(44)45)11-24(47-15)48-23-13-34(43,16(2)37)12-20-26(23)33(42)28-27(31(20)40)30(39)19-5-4-6-22(46-3)25(19)32(28)41;/h4-10,15,21,23-24,29,35,38,40,42-43H,11-14H2,1-3H3;1H/t15?,21?,23-,24?,29?,34-;/m0./s1
• InChIKey: GABIBVDYVBFKKE-SDDCFIMOSA-N
• XLogP: 3.19
• TPSA: 214.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.11
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 91079688) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-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(NCc2ccc([N+](=O)[O-])cc2)C(O)C(C)O1.Cl.

What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The InChIKey is GABIBVDYVBFKKE-SDDCFIMOSA-N. The full InChI is InChI=1S/C34H34N2O12.ClH/c1-15-29(38)21(35-14-17-7-9-18(10-8-17)36(44)45)11-24(47-15)48-23-13-34(43,16(2)37)12-20-26(23)33(42)28-27(31(20)40)30(39)19-5-4-6-22(46-3)25(19)32(28)41;/h4-10,15,21,23-24,29,35,38,40,42-43H,11-14H2,1-3H3;1H/t15?,21?,23-,24?,29?,34-;/m0./s1.

What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 699.11 g/mol, XLogP of 3.19, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 91079688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).