[(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid

C32H28B2O8 — CID 70457653

About [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid

[(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid (PubChem CID 70457653) has the molecular formula C32H28B2O8 and a molecular weight of 562.19 g/mol. Its IUPAC name is [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid.

Molecular Properties

• Compound Name: [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid
• PubChem CID: 70457653
• Molecular Formula: C32H28B2O8
• Molecular Weight: 562.19 g/mol
• Exact Mass: 562.20
• IUPAC Name: [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid
• SMILES: CC[C@]1(OB(O)c2ccccc2)Cc2c(O)c3c(c(O)c2[C@@H](OB(O)c2ccccc2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C32H28B2O8/c1-2-32(42-34(40)20-13-7-4-8-14-20)17-23-25(24(18-32)41-33(39)19-11-5-3-6-12-19)31(38)27-26(30(23)37)28(35)21-15-9-10-16-22(21)29(27)36/h3-16,24,37-40H,2,17-18H2,1H3/t24-,32-/m0/s1
• InChIKey: HNFNOSXQANZLMT-BNHRFMORSA-N
• XLogP: 2.82
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.19
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?

The IUPAC name of [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid (CID 70457653) is [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid.

What is the SMILES notation for [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?

The canonical SMILES for [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid is CC[C@]1(OB(O)c2ccccc2)Cc2c(O)c3c(c(O)c2[C@@H](OB(O)c2ccccc2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?

The InChIKey is HNFNOSXQANZLMT-BNHRFMORSA-N. The full InChI is InChI=1S/C32H28B2O8/c1-2-32(42-34(40)20-13-7-4-8-14-20)17-23-25(24(18-32)41-33(39)19-11-5-3-6-12-19)31(38)27-26(30(23)37)28(35)21-15-9-10-16-22(21)29(27)36/h3-16,24,37-40H,2,17-18H2,1H3/t24-,32-/m0/s1.

What are the key properties of [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?

[(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid has a molecular weight of 562.19 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid is sourced from PubChem (CID 70457653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).