(7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione

C33H32O10 — CID 59913092

About (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione

(7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 59913092) has the molecular formula C33H32O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 59913092
• Molecular Formula: C33H32O10
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.20
• IUPAC Name: (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@H](OC2CC(O)C(OCc4ccccc4)C(C)O2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C33H32O10/c1-16-32(41-15-18-8-4-3-5-9-18)22(35)12-24(42-16)43-23-14-33(40,17(2)34)13-21-25(23)31(39)27-26(30(21)38)28(36)19-10-6-7-11-20(19)29(27)37/h3-11,16,22-24,32,35,38-40H,12-15H2,1-2H3/t16?,22?,23-,24?,32?,33?/m1/s1
• InChIKey: GDLIUSZHFSRRIB-YTINJJHMSA-N
• XLogP: 3.28
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
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 (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 59913092) is (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@H](OC2CC(O)C(OCc4ccccc4)C(C)O2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is GDLIUSZHFSRRIB-YTINJJHMSA-N. The full InChI is InChI=1S/C33H32O10/c1-16-32(41-15-18-8-4-3-5-9-18)22(35)12-24(42-16)43-23-14-33(40,17(2)34)13-21-25(23)31(39)27-26(30(21)38)28(36)19-10-6-7-11-20(19)29(27)37/h3-11,16,22-24,32,35,38-40H,12-15H2,1-2H3/t16?,22?,23-,24?,32?,33?/m1/s1.

What are the key properties of (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 588.61 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 59913092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).