actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)

C65H118Ac27O45 — CID 158208596

IUPACactinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)
SMILESCOC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)CO)O1.COC(=O)C1(C)CC(O)CC(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)CC(C(O)C(O)CO)O1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/3C11H20O8.2C11H20O7.C10H18O7.27Ac/c3*1-11(10(17)18-2)3-5(13)7(15)9(19-11)8(16)6(14)4-12;2*1-11(10(16)17-2)4-6(13)3-8(18-11)9(15)7(14)5-12;1-10(9(15)16-2)3-5(12)7(14)8(17-10)6(13)4-11;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*5-9,12-16H,3-4H2,1-2H3;2*6-9,12-15H,3-5H2,1-2H3;5-8,11-14H,3-4H2,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyHHESEGHCCDXSML-UHFFFAOYSA-N
MW7748.61 g/mol
LogP-14.45
Rot. Bonds23

About actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)

actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate) (PubChem CID 158208596) has the molecular formula C65H118Ac27O45 and a molecular weight of 7748.61 g/mol. Its IUPAC name is actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate).

Molecular Properties

Compound Nameactinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)
PubChem CID158208596
Molecular FormulaC65H118Ac27O45
Molecular Weight7748.61 g/mol
Exact Mass7748.44
IUPAC Nameactinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)
SMILESCOC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)CO)O1.COC(=O)C1(C)CC(O)CC(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)CC(C(O)C(O)CO)O1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/3C11H20O8.2C11H20O7.C10H18O7.27Ac/c3*1-11(10(17)18-2)3-5(13)7(15)9(19-11)8(16)6(14)4-12;2*1-11(10(16)17-2)4-6(13)3-8(18-11)9(15)7(14)5-12;1-10(9(15)16-2)3-5(12)7(14)8(17-10)6(13)4-11;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*5-9,12-16H,3-4H2,1-2H3;2*6-9,12-15H,3-5H2,1-2H3;5-8,11-14H,3-4H2,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyHHESEGHCCDXSML-UHFFFAOYSA-N
XLogP-14.45
TPSA759.39 Ų
H-Bond Donors27
H-Bond Acceptors45
Rotatable Bonds23
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007748.61
LogP ≤ 5-14.45
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)?
The IUPAC name of actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate) (CID 158208596) is actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate).
What is the SMILES notation for actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)?
The canonical SMILES for actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate) is COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)C(O)C(C(O)CO)O1.COC(=O)C1(C)CC(O)CC(C(O)C(O)CO)O1.COC(=O)C1(C)CC(O)CC(C(O)C(O)CO)O1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].
What is the InChIKey of actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)?
The InChIKey is HHESEGHCCDXSML-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H20O8.2C11H20O7.C10H18O7.27Ac/c3*1-11(10(17)18-2)3-5(13)7(15)9(19-11)8(16)6(14)4-12;2*1-11(10(16)17-2)4-6(13)3-8(18-11)9(15)7(14)5-12;1-10(9(15)16-2)3-5(12)7(14)8(17-10)6(13)4-11;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*5-9,12-16H,3-4H2,1-2H3;2*6-9,12-15H,3-5H2,1-2H3;5-8,11-14H,3-4H2,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate)?
actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate) has a molecular weight of 7748.61 g/mol, XLogP of -14.45, 23 rotatable bonds, 27 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl 6-(1,2-dihydroxyethyl)-4,5-dihydroxy-2-methyloxane-2-carboxylate;tris(methyl 4,5-dihydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate);bis(methyl 4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate) is sourced from PubChem (CID 158208596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).