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

C34H34O11 — CID 158553411

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

(7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 158553411) has the molecular formula C34H34O11 and a molecular weight of 618.64 g/mol. Its IUPAC name is (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 158553411
• Molecular Formula: C34H34O11
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.21
• IUPAC Name: (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3OC1CC(O)C(OCc2ccccc2)C(C)O1
• InChI: InChI=1S/C34H34O11/c1-16-33(43-15-18-8-5-4-6-9-18)21(36)12-24(44-16)45-23-14-34(41,17(2)35)13-20-26(23)32(40)28-27(30(20)38)29(37)19-10-7-11-22(42-3)25(19)31(28)39/h4-11,16,21,23-24,33,36,38,40-41H,12-15H2,1-3H3/t16?,21?,23-,24?,33?,34+/m1/s1
• InChIKey: IOBSYKJJMRVODN-YQFCIQGISA-N
• XLogP: 3.29
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 158553411) is (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3OC1CC(O)C(OCc2ccccc2)C(C)O1.

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

The InChIKey is IOBSYKJJMRVODN-YQFCIQGISA-N. The full InChI is InChI=1S/C34H34O11/c1-16-33(43-15-18-8-5-4-6-9-18)21(36)12-24(44-16)45-23-14-34(41,17(2)35)13-20-26(23)32(40)28-27(30(20)38)29(37)19-10-7-11-22(42-3)25(19)31(28)39/h4-11,16,21,23-24,33,36,38,40-41H,12-15H2,1-3H3/t16?,21?,23-,24?,33?,34+/m1/s1.

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

(7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 618.64 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 158553411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).