actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol

C29H53Ac3N3O12 — CID 59073367

About actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol

actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol (PubChem CID 59073367) has the molecular formula C29H53Ac3N3O12 and a molecular weight of 1316.75 g/mol. Its IUPAC name is actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol.

Molecular Properties

• Compound Name: actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol
• PubChem CID: 59073367
• Molecular Formula: C29H53Ac3N3O12
• Molecular Weight: 1316.75 g/mol
• Exact Mass: 1316.45
• IUPAC Name: actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol
• SMILES: CC1[C@@H](C)[C@H](O[C@H]2[C@H](O)[C@@H](C)C(O)O[C@@H]2CO)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@@H](OCCOCCOCCN=[N+]=[N-])[C@H](C)[C@H]1C.[Ac].[Ac].[Ac]
• InChI: InChI=1S/C29H53N3O12.3Ac/c1-15-17(3)28(44-26-22(14-34)41-27(36)19(5)23(26)35)40-20(6)24(15)43-29-18(4)16(2)25(21(13-33)42-29)39-12-11-38-10-9-37-8-7-31-32-30;;;/h15-29,33-36H,7-14H2,1-6H3;;;/t15?,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26-,27?,28+,29-;;;/m1.../s1
• InChIKey: OKPVRRIAIFYTRJ-RYQVJTJESA-N
• XLogP: 1.20
• TPSA: 203.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1316.75
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol?

The IUPAC name of actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol (CID 59073367) is actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol.

What is the SMILES notation for actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol?

The canonical SMILES for actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol is CC1[C@@H](C)[C@H](O[C@H]2[C@H](O)[C@@H](C)C(O)O[C@@H]2CO)O[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@@H](OCCOCCOCCN=[N+]=[N-])[C@H](C)[C@H]1C.[Ac].[Ac].[Ac].

What is the InChIKey of actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol?

The InChIKey is OKPVRRIAIFYTRJ-RYQVJTJESA-N. The full InChI is InChI=1S/C29H53N3O12.3Ac/c1-15-17(3)28(44-26-22(14-34)41-27(36)19(5)23(26)35)40-20(6)24(15)43-29-18(4)16(2)25(21(13-33)42-29)39-12-11-38-10-9-37-8-7-31-32-30;;;/h15-29,33-36H,7-14H2,1-6H3;;;/t15?,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26-,27?,28+,29-;;;/m1.../s1.

What are the key properties of actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol?

actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol has a molecular weight of 1316.75 g/mol, XLogP of 1.20, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methyloxane-2,4-diol is sourced from PubChem (CID 59073367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).