2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium

C26H45AcNO18S — CID 159669591

About 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium

2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium (PubChem CID 159669591) has the molecular formula C26H45AcNO18S and a molecular weight of 918.70 g/mol. Its IUPAC name is 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium.

Molecular Properties

• Compound Name: 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium
• PubChem CID: 159669591
• Molecular Formula: C26H45AcNO18S
• Molecular Weight: 918.70 g/mol
• Exact Mass: 918.26
• IUPAC Name: 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium
• SMILES: CC(=O)NC1C(OCCS)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(C)C(C(O)C(O)CO)O3)C2O)C1O.[Ac]
• InChI: InChI=1S/C26H45NO18S.Ac/c1-9-11(32)5-26(25(38)39,44-20(9)16(34)12(33)6-28)45-22-17(35)13(7-29)41-24(19(22)37)43-21-14(8-30)42-23(40-3-4-46)15(18(21)36)27-10(2)31;/h9,11-24,28-30,32-37,46H,3-8H2,1-2H3,(H,27,31)(H,38,39)
• InChIKey: MTVGEGCDYKCKJX-UHFFFAOYSA-N
• XLogP: -5.99
• TPSA: 303.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.70
LogP ≤ 5	-5.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium?

The IUPAC name of 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium (CID 159669591) is 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium.

What is the SMILES notation for 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium?

The canonical SMILES for 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium is CC(=O)NC1C(OCCS)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(C)C(C(O)C(O)CO)O3)C2O)C1O.[Ac].

What is the InChIKey of 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium?

The InChIKey is MTVGEGCDYKCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO18S.Ac/c1-9-11(32)5-26(25(38)39,44-20(9)16(34)12(33)6-28)45-22-17(35)13(7-29)41-24(19(22)37)43-21-14(8-30)42-23(40-3-4-46)15(18(21)36)27-10(2)31;/h9,11-24,28-30,32-37,46H,3-8H2,1-2H3,(H,27,31)(H,38,39);.

What are the key properties of 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium?

2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium has a molecular weight of 918.70 g/mol, XLogP of -5.99, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;actinium is sourced from PubChem (CID 159669591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).