methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate

C22H40O12S — CID 10951545

IUPACmethyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H40O12S/c1-31-14(25)8-6-4-2-3-5-7-9-32-21-20(18(29)15(26)12(10-23)33-21)34-22-19(30)17(28)16(27)13(11-24)35-22/h12-13,15-24,26-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyIJBGHMHAORJVNQ-ZHHGJJAWSA-N
MW528.62 g/mol
LogP-1.75
Rot. Bonds14

About methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate

methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate (PubChem CID 10951545) has the molecular formula C22H40O12S and a molecular weight of 528.62 g/mol. Its IUPAC name is methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate
PubChem CID10951545
Molecular FormulaC22H40O12S
Molecular Weight528.62 g/mol
Exact Mass528.22
IUPAC Namemethyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H40O12S/c1-31-14(25)8-6-4-2-3-5-7-9-32-21-20(18(29)15(26)12(10-23)33-21)34-22-19(30)17(28)16(27)13(11-24)35-22/h12-13,15-24,26-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyIJBGHMHAORJVNQ-ZHHGJJAWSA-N
XLogP-1.75
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 5-1.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Glucose Sesquistearate
CID 155145
Ocimumoside B
CID 23643936
D-Glucopyranoside, methyl, octadecanoate (2:3)
CID 46926720
(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate
CID 53480668
2-O-palmitoyl-alpha,alpha-trehalose
CID 68625832
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 methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate (CID 10951545) is methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate?
The InChIKey is IJBGHMHAORJVNQ-ZHHGJJAWSA-N. The full InChI is InChI=1S/C22H40O12S/c1-31-14(25)8-6-4-2-3-5-7-9-32-21-20(18(29)15(26)12(10-23)33-21)34-22-19(30)17(28)16(27)13(11-24)35-22/h12-13,15-24,26-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate?
methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate has a molecular weight of 528.62 g/mol, XLogP of -1.75, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 10951545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).