actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate

C23H42Ac2O11S — CID 59934642

IUPACactinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
SMILESCCC1O[C@@H](OCCCCCCCCC(=O)OC)C(O)C(O)[C@H]1SC1OC(CO)[C@@H](O)C(O)C1O.[Ac].[Ac]
InChIInChI=1S/C23H42O11S.2Ac/c1-3-13-21(35-23-20(30)17(27)16(26)14(12-24)34-23)18(28)19(29)22(33-13)32-11-9-7-5-4-6-8-10-15(25)31-2;;/h13-14,16-24,26-30H,3-12H2,1-2H3;;/t13?,14?,16-,17?,18?,19?,20?,21+,22-,23?;;/m1../s1
InChIKeyWFKUURTYDHMYPN-RSFFNTPMSA-N
MW980.64 g/mol
LogP-0.33
Rot. Bonds14

About actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate

actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate (PubChem CID 59934642) has the molecular formula C23H42Ac2O11S and a molecular weight of 980.64 g/mol. Its IUPAC name is actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate.

Molecular Properties

Compound Nameactinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
PubChem CID59934642
Molecular FormulaC23H42Ac2O11S
Molecular Weight980.64 g/mol
Exact Mass980.30
IUPAC Nameactinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
SMILESCCC1O[C@@H](OCCCCCCCCC(=O)OC)C(O)C(O)[C@H]1SC1OC(CO)[C@@H](O)C(O)C1O.[Ac].[Ac]
InChIInChI=1S/C23H42O11S.2Ac/c1-3-13-21(35-23-20(30)17(27)16(26)14(12-24)34-23)18(28)19(29)22(33-13)32-11-9-7-5-4-6-8-10-15(25)31-2;;/h13-14,16-24,26-30H,3-12H2,1-2H3;;/t13?,14?,16-,17?,18?,19?,20?,21+,22-,23?;;/m1../s1
InChIKeyWFKUURTYDHMYPN-RSFFNTPMSA-N
XLogP-0.33
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.64
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate with MolForge

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Related Compounds

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2-O-palmitoyl-alpha,alpha-trehalose
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Digalactosyl Diacyl Glycerol (Dgdg)
CID 15991538
Dgdg(16:0/14:0)
CID 129316160
Mezzettiaside 9
CID 10054386
Mezzettiaside 11
CID 10394451
Trehalose 6,6'-dibehenate
CID 11170611
Glc(b1-2)Glc(b)-O-octanoyl
CID 16680920
Nonioside C
CID 11798496

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate?
The IUPAC name of actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate (CID 59934642) is actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate.
What is the SMILES notation for actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate?
The canonical SMILES for actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate is CCC1O[C@@H](OCCCCCCCCC(=O)OC)C(O)C(O)[C@H]1SC1OC(CO)[C@@H](O)C(O)C1O.[Ac].[Ac].
What is the InChIKey of actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate?
The InChIKey is WFKUURTYDHMYPN-RSFFNTPMSA-N. The full InChI is InChI=1S/C23H42O11S.2Ac/c1-3-13-21(35-23-20(30)17(27)16(26)14(12-24)34-23)18(28)19(29)22(33-13)32-11-9-7-5-4-6-8-10-15(25)31-2;;/h13-14,16-24,26-30H,3-12H2,1-2H3;;/t13?,14?,16-,17?,18?,19?,20?,21+,22-,23?;;/m1../s1.
What are the key properties of actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate?
actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate has a molecular weight of 980.64 g/mol, XLogP of -0.33, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate is sourced from PubChem (CID 59934642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).