actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide

C22H34Ac4ClNO11 — CID 20719641

About actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide

actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide (PubChem CID 20719641) has the molecular formula C22H34Ac4ClNO11 and a molecular weight of 1431.96 g/mol. Its IUPAC name is actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide
• PubChem CID: 20719641
• Molecular Formula: C22H34Ac4ClNO11
• Molecular Weight: 1431.96 g/mol
• Exact Mass: 1431.29
• IUPAC Name: actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide
• SMILES: COCC1OC(OCc2ccc(Cl)c(NC(C)=O)c2)C(O)C(O)C1OC(OC)C(O)C(O)C(C)O.[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/C22H34ClNO11.4Ac/c1-10(25)16(27)18(29)21(32-4)35-20-15(9-31-3)34-22(19(30)17(20)28)33-8-12-5-6-13(23)14(7-12)24-11(2)26;;;;/h5-7,10,15-22,25,27-30H,8-9H2,1-4H3,(H,24,26)
• InChIKey: VNZZCDQGEZDDDU-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 176.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.96
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide?

The IUPAC name of actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide (CID 20719641) is actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide.

What is the SMILES notation for actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide?

The canonical SMILES for actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide is COCC1OC(OCc2ccc(Cl)c(NC(C)=O)c2)C(O)C(O)C1OC(OC)C(O)C(O)C(C)O.[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide?

The InChIKey is VNZZCDQGEZDDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO11.4Ac/c1-10(25)16(27)18(29)21(32-4)35-20-15(9-31-3)34-22(19(30)17(20)28)33-8-12-5-6-13(23)14(7-12)24-11(2)26;;;;/h5-7,10,15-22,25,27-30H,8-9H2,1-4H3,(H,24,26);;;;.

What are the key properties of actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide?

actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide has a molecular weight of 1431.96 g/mol, XLogP of -0.63, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;N-[2-chloro-5-[[3,4-dihydroxy-6-(methoxymethyl)-5-(2,3,4-trihydroxy-1-methoxypentoxy)oxan-2-yl]oxymethyl]phenyl]acetamide is sourced from PubChem (CID 20719641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).