actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate

C21H22Ac5O9 — CID 163199451

About actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate

actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate (PubChem CID 163199451) has the molecular formula C21H22Ac5O9 and a molecular weight of 1553.40 g/mol. Its IUPAC name is actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 163199451
• Molecular Formula: C21H22Ac5O9
• Molecular Weight: 1553.40 g/mol
• Exact Mass: 1553.27
• IUPAC Name: actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1OC(Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/C21H22O9.5Ac/c1-28-20(27)19-17(25)16(24)18(26)21(30-19)29-15-9-12(8-14(23)10-15)3-2-11-4-6-13(22)7-5-11;;;;;/h2-10,16-19,21-26H,1H3;;;;;/b3-2+;;;;;/t16-,17-,18+,19-,21?;;;;;/m0...../s1
• InChIKey: TZONEYJZFOGXJU-YWVTWJDJSA-N
• XLogP: 0.63
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1553.40
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate (CID 163199451) is actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1OC(Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate?

The InChIKey is TZONEYJZFOGXJU-YWVTWJDJSA-N. The full InChI is InChI=1S/C21H22O9.5Ac/c1-28-20(27)19-17(25)16(24)18(26)21(30-19)29-15-9-12(8-14(23)10-15)3-2-11-4-6-13(22)7-5-11;;;;;/h2-10,16-19,21-26H,1H3;;;;;/b3-2+;;;;;/t16-,17-,18+,19-,21?;;;;;/m0...../s1.

What are the key properties of actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate?

actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate has a molecular weight of 1553.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 163199451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).