6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid

C21H38O13S — CID 134453319

IUPAC6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid
SMILESO=C(O)C(CCCCO)CCCSC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H38O13S/c22-6-2-1-4-10(19(30)31)5-3-7-35-9-12-14(25)16(27)18(29)21(33-12)34-20-17(28)15(26)13(24)11(8-23)32-20/h10-18,20-29H,1-9H2,(H,30,31)/t10?,11-,12-,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1
InChIKeyMHXUQPOHNOWLNG-PQGFIKQCSA-N
MW530.59 g/mol
LogP-3.01
Rot. Bonds14

About 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid

6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid (PubChem CID 134453319) has the molecular formula C21H38O13S and a molecular weight of 530.59 g/mol. Its IUPAC name is 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid.

Molecular Properties

Compound Name6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid
PubChem CID134453319
Molecular FormulaC21H38O13S
Molecular Weight530.59 g/mol
Exact Mass530.20
IUPAC Name6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid
SMILESO=C(O)C(CCCCO)CCCSC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H38O13S/c22-6-2-1-4-10(19(30)31)5-3-7-35-9-12-14(25)16(27)18(29)21(33-12)34-20-17(28)15(26)13(24)11(8-23)32-20/h10-18,20-29H,1-9H2,(H,30,31)/t10?,11-,12-,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1
InChIKeyMHXUQPOHNOWLNG-PQGFIKQCSA-N
XLogP-3.01
TPSA226.83 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 5-3.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid?
The IUPAC name of 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid (CID 134453319) is 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid.
What is the SMILES notation for 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid?
The canonical SMILES for 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid is O=C(O)C(CCCCO)CCCSC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid?
The InChIKey is MHXUQPOHNOWLNG-PQGFIKQCSA-N. The full InChI is InChI=1S/C21H38O13S/c22-6-2-1-4-10(19(30)31)5-3-7-35-9-12-14(25)16(27)18(29)21(33-12)34-20-17(28)15(26)13(24)11(8-23)32-20/h10-18,20-29H,1-9H2,(H,30,31)/t10?,11-,12-,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1.
What are the key properties of 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid?
6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid has a molecular weight of 530.59 g/mol, XLogP of -3.01, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid is sourced from PubChem (CID 134453319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).