9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H29FO12 — CID 73087930

About 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 73087930) has the molecular formula C27H29FO12 and a molecular weight of 564.52 g/mol. Its IUPAC name is 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 73087930
• Molecular Formula: C27H29FO12
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.16
• IUPAC Name: 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1OC(C)C(O)C(O)C1F
• InChI: InChI=1S/C27H29FO12/c1-9-20(31)25(36)19(28)26(39-9)40-13-7-27(37,14(30)8-29)6-11-16(13)24(35)18-17(22(11)33)21(32)10-4-3-5-12(38-2)15(10)23(18)34/h3-5,9,13-14,19-20,25-26,29-31,33,35-37H,6-8H2,1-2H3
• InChIKey: ITUKHSMHHBXKJZ-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 73087930) is 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1OC(C)C(O)C(O)C1F.

What is the InChIKey of 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is ITUKHSMHHBXKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO12/c1-9-20(31)25(36)19(28)26(39-9)40-13-7-27(37,14(30)8-29)6-11-16(13)24(35)18-17(22(11)33)21(32)10-4-3-5-12(38-2)15(10)23(18)34/h3-5,9,13-14,19-20,25-26,29-31,33,35-37H,6-8H2,1-2H3.

What are the key properties of 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 564.52 g/mol, XLogP of -0.23, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 73087930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).