[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate

C35H39NO14 — CID 90131447

About [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate

[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate (PubChem CID 90131447) has the molecular formula C35H39NO14 and a molecular weight of 697.69 g/mol. Its IUPAC name is [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate
• PubChem CID: 90131447
• Molecular Formula: C35H39NO14
• Molecular Weight: 697.69 g/mol
• Exact Mass: 697.24
• IUPAC Name: [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CNC(=O)CCC(C)=O)C[C@@H]3OC1CC(C)C(O)C(C)O1
• InChI: InChI=1S/C35H39NO14/c1-15-10-25(49-17(3)30(15)41)50-21-12-35(46,22(38)14-48-24(40)13-36-23(39)9-8-16(2)37)11-19-27(21)34(45)29-28(32(19)43)31(42)18-6-5-7-20(47-4)26(18)33(29)44/h5-7,15,17,21,25,30,41,43,45-46H,8-14H2,1-4H3,(H,36,39)/t15?,17?,21-,25?,30?,35?/m0/s1
• InChIKey: AYOFXMMDYPONQB-CGGYLDKUSA-N
• XLogP: 1.35
• TPSA: 232.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.69
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate?

The IUPAC name of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate (CID 90131447) is [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate.

What is the SMILES notation for [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate?

The canonical SMILES for [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CNC(=O)CCC(C)=O)C[C@@H]3OC1CC(C)C(O)C(C)O1.

What is the InChIKey of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate?

The InChIKey is AYOFXMMDYPONQB-CGGYLDKUSA-N. The full InChI is InChI=1S/C35H39NO14/c1-15-10-25(49-17(3)30(15)41)50-21-12-35(46,22(38)14-48-24(40)13-36-23(39)9-8-16(2)37)11-19-27(21)34(45)29-28(32(19)43)31(42)18-6-5-7-20(47-4)26(18)33(29)44/h5-7,15,17,21,25,30,41,43,45-46H,8-14H2,1-4H3,(H,36,39)/t15?,17?,21-,25?,30?,35?/m0/s1.

What are the key properties of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate?

[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate has a molecular weight of 697.69 g/mol, XLogP of 1.35, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate is sourced from PubChem (CID 90131447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).