4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

C30H33FNO12+ — CID 123159151

About 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 123159151) has the molecular formula C30H33FNO12+ and a molecular weight of 618.59 g/mol. Its IUPAC name is 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 123159151
• Molecular Formula: C30H33FNO12+
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.20
• IUPAC Name: 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(F)cccc2C4=O)CC([N+]2(O)CCOCC2)C1O
• InChI: InChI=1S/C30H32FNO12/c1-13-25(35)17(32(41)5-7-42-8-6-32)9-20(43-13)44-18-11-30(40,19(34)12-33)10-15-22(18)29(39)24-23(27(15)37)26(36)14-3-2-4-16(31)21(14)28(24)38/h2-4,13,17-18,20,25,33,35,40-41H,5-12H2,1H3,(H-,36,37,38,39)/p+1
• InChIKey: KIICUPHKPXHPQG-UHFFFAOYSA-O
• XLogP: 0.41
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 123159151) is 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(F)cccc2C4=O)CC([N+]2(O)CCOCC2)C1O.

What is the InChIKey of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KIICUPHKPXHPQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32FNO12/c1-13-25(35)17(32(41)5-7-42-8-6-32)9-20(43-13)44-18-11-30(40,19(34)12-33)10-15-22(18)29(39)24-23(27(15)37)26(36)14-3-2-4-16(31)21(14)28(24)38/h2-4,13,17-18,20,25,33,35,40-41H,5-12H2,1H3,(H-,36,37,38,39)/p+1.

What are the key properties of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 618.59 g/mol, XLogP of 0.41, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-(4-hydroxymorpholin-4-ium-4-yl)-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 123159151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).