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

C17H32Ac3O6 — CID 59042947

IUPACactinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
SMILESCCC1O[C@@H](C)C(C)[C@@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C17H32O6.3Ac/c1-6-12-16(9(3)8(2)11(5)21-12)23-17-15(20)10(4)14(19)13(7-18)22-17;;;/h8-20H,6-7H2,1-5H3;;;/t8?,9-,10?,11+,12?,13+,14+,15?,16-,17-;;;/m1.../s1
InChIKeyXVAQFMHDDJDYQA-WGSGYCFZSA-N
MW1013.44 g/mol
LogP0.92
Rot. Bonds4

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

actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol (PubChem CID 59042947) has the molecular formula C17H32Ac3O6 and a molecular weight of 1013.44 g/mol. Its IUPAC name is actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol.

Molecular Properties

Compound Nameactinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
PubChem CID59042947
Molecular FormulaC17H32Ac3O6
Molecular Weight1013.44 g/mol
Exact Mass1013.30
IUPAC Nameactinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
SMILESCCC1O[C@@H](C)C(C)[C@@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C17H32O6.3Ac/c1-6-12-16(9(3)8(2)11(5)21-12)23-17-15(20)10(4)14(19)13(7-18)22-17;;;/h8-20H,6-7H2,1-5H3;;;/t8?,9-,10?,11+,12?,13+,14+,15?,16-,17-;;;/m1.../s1
InChIKeyXVAQFMHDDJDYQA-WGSGYCFZSA-N
XLogP0.92
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001013.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
actinium;(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(2R,3S,6S)-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044812
actinium;(3S,4R)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(2S,3S,6R)-2-ethyl-6-[(2S,3S,6S)-2-ethyl-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6R)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol;bis((2R,4R,5S)-2-[(3S,4R,6R)-6-[(2S,3S,6R)-2-ethyl-6-[(2S,3S,6S)-2-ethyl-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol)
CID 160960813
(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
2-[2-ethyl-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70834436
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59101140
[(3S,4S,6R)-6-[(3S,4R,6R)-2-(hydroxymethyl)-6-[(3S,4R)-2-(hydroxymethyl)-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methanol
CID 157185741
(2R,4R,5R)-2-[(3S,4S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 174153569
(2S,4S,5S)-2-[(2S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 90181512

Frequently Asked Questions

What is the IUPAC name of actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?
The IUPAC name of actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol (CID 59042947) is actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol.
What is the SMILES notation for actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?
The canonical SMILES for actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol is CCC1O[C@@H](C)C(C)[C@@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1O.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?
The InChIKey is XVAQFMHDDJDYQA-WGSGYCFZSA-N. The full InChI is InChI=1S/C17H32O6.3Ac/c1-6-12-16(9(3)8(2)11(5)21-12)23-17-15(20)10(4)14(19)13(7-18)22-17;;;/h8-20H,6-7H2,1-5H3;;;/t8?,9-,10?,11+,12?,13+,14+,15?,16-,17-;;;/m1.../s1.
What are the key properties of actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?
actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol has a molecular weight of 1013.44 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol is sourced from PubChem (CID 59042947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).