actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol

C24H46Ac6BO11P — CID 59044737

About actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol

actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol (PubChem CID 59044737) has the molecular formula C24H46Ac6BO11P and a molecular weight of 1914.41 g/mol. Its IUPAC name is actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol
• PubChem CID: 59044737
• Molecular Formula: C24H46Ac6BO11P
• Molecular Weight: 1914.41 g/mol
• Exact Mass: 1914.45
• IUPAC Name: actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol
• SMILES: CC[C@H]1C[C@H](C)C(C)C(C)[C@@H]1O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](OB(C)P)[C@H](O)C2O)[C@H](O)C1O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/C24H46BO11P.6Ac/c1-6-13-7-10(2)11(3)12(4)20(13)34-23-18(30)16(28)21(14(8-26)32-23)35-24-19(31)17(29)22(36-25(5)37)15(9-27)33-24;;;;;;/h10-24,26-31H,6-9,37H2,1-5H3;;;;;;/t10-,11?,12?,13-,14?,15?,16+,17+,18?,19?,20-,21-,22-,23-,24-;;;;;;/m0....../s1
• InChIKey: LXDNCSAUYUDANZ-KDLWFVTASA-N
• XLogP: -0.65
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.41
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol?

The IUPAC name of actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol (CID 59044737) is actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol.

What is the SMILES notation for actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol?

The canonical SMILES for actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol is CC[C@H]1C[C@H](C)C(C)C(C)[C@@H]1O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](OB(C)P)[C@H](O)C2O)[C@H](O)C1O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol?

The InChIKey is LXDNCSAUYUDANZ-KDLWFVTASA-N. The full InChI is InChI=1S/C24H46BO11P.6Ac/c1-6-13-7-10(2)11(3)12(4)20(13)34-23-18(30)16(28)21(14(8-26)32-23)35-24-19(31)17(29)22(36-25(5)37)15(9-27)33-24;;;;;;/h10-24,26-31H,6-9,37H2,1-5H3;;;;;;/t10-,11?,12?,13-,14?,15?,16+,17+,18?,19?,20-,21-,22-,23-,24-;;;;;;/m0....../s1.

What are the key properties of actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol?

actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol has a molecular weight of 1914.41 g/mol, XLogP of -0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2S,4R,5R)-2-[(3R,4R,6R)-6-[(1R,4S,6S)-6-ethyl-2,3,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol is sourced from PubChem (CID 59044737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).