3-methylbutyl 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]hexanoate

C26H48O13S — CID 134453324

IUPAC3-methylbutyl 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]hexanoate
SMILESCC(C)CCOC(=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/C26H48O13S/c1-14(2)8-10-36-24(35)15(6-3-4-9-27)7-5-11-40-13-17-19(30)21(32)23(34)26(38-17)39-25-22(33)20(31)18(29)16(12-28)37-25/h14-23,25-34H,3-13H2,1-2H3/t15?,16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
InChIKeyAUEXLGJRKGCCSI-JDBSKPOWSA-N
MW600.72 g/mol
LogP-1.51
Rot. Bonds17

About 3-methylbutyl 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]hexanoate

3-methylbutyl 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]hexanoate (PubChem CID 134453324) has the molecular formula C26H48O13S and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-methylbutyl 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]hexanoate.

Molecular Properties

Compound Name3-methylbutyl 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]hexanoate
PubChem CID134453324
Molecular FormulaC26H48O13S
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name3-methylbutyl 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]hexanoate
SMILESCC(C)CCOC(=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/C26H48O13S/c1-14(2)8-10-36-24(35)15(6-3-4-9-27)7-5-11-40-13-17-19(30)21(32)23(34)26(38-17)39-25-22(33)20(31)18(29)16(12-28)37-25/h14-23,25-34H,3-13H2,1-2H3/t15?,16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
InChIKeyAUEXLGJRKGCCSI-JDBSKPOWSA-N
XLogP-1.51
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 5-1.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 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]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 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]hexanoate?
The IUPAC name of 3-methylbutyl 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]hexanoate (CID 134453324) is 3-methylbutyl 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]hexanoate.
What is the SMILES notation for 3-methylbutyl 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]hexanoate?
The canonical SMILES for 3-methylbutyl 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]hexanoate is CC(C)CCOC(=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 3-methylbutyl 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]hexanoate?
The InChIKey is AUEXLGJRKGCCSI-JDBSKPOWSA-N. The full InChI is InChI=1S/C26H48O13S/c1-14(2)8-10-36-24(35)15(6-3-4-9-27)7-5-11-40-13-17-19(30)21(32)23(34)26(38-17)39-25-22(33)20(31)18(29)16(12-28)37-25/h14-23,25-34H,3-13H2,1-2H3/t15?,16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1.
What are the key properties of 3-methylbutyl 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]hexanoate?
3-methylbutyl 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]hexanoate has a molecular weight of 600.72 g/mol, XLogP of -1.51, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 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]hexanoate is sourced from PubChem (CID 134453324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).