3-methylbutyl 6-methoxy-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

C27H50O13S — CID 134453290

IUPAC3-methylbutyl 6-methoxy-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
SMILESCOCCCCC(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)C(=O)OCCC(C)C
InChIInChI=1S/C27H50O13S/c1-15(2)9-11-37-25(35)16(7-4-5-10-36-3)8-6-12-41-14-18-20(30)22(32)24(34)27(39-18)40-26-23(33)21(31)19(29)17(13-28)38-26/h15-24,26-34H,4-14H2,1-3H3/t16?,17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKeyHHNHPSVFDNEVMJ-ZIYCOPPDSA-N
MW614.75 g/mol
LogP-0.85
Rot. Bonds18

About 3-methylbutyl 6-methoxy-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-methoxy-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 134453290) has the molecular formula C27H50O13S and a molecular weight of 614.75 g/mol. Its IUPAC name is 3-methylbutyl 6-methoxy-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-methoxy-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 CID134453290
Molecular FormulaC27H50O13S
Molecular Weight614.75 g/mol
Exact Mass614.30
IUPAC Name3-methylbutyl 6-methoxy-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
SMILESCOCCCCC(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)C(=O)OCCC(C)C
InChIInChI=1S/C27H50O13S/c1-15(2)9-11-37-25(35)16(7-4-5-10-36-3)8-6-12-41-14-18-20(30)22(32)24(34)27(39-18)40-26-23(33)21(31)19(29)17(13-28)38-26/h15-24,26-34H,4-14H2,1-3H3/t16?,17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKeyHHNHPSVFDNEVMJ-ZIYCOPPDSA-N
XLogP-0.85
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 6-methoxy-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-methoxy-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-methoxy-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 134453290) is 3-methylbutyl 6-methoxy-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-methoxy-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-methoxy-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 COCCCCC(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)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 6-methoxy-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 HHNHPSVFDNEVMJ-ZIYCOPPDSA-N. The full InChI is InChI=1S/C27H50O13S/c1-15(2)9-11-37-25(35)16(7-4-5-10-36-3)8-6-12-41-14-18-20(30)22(32)24(34)27(39-18)40-26-23(33)21(31)19(29)17(13-28)38-26/h15-24,26-34H,4-14H2,1-3H3/t16?,17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1.
What are the key properties of 3-methylbutyl 6-methoxy-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-methoxy-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 614.75 g/mol, XLogP of -0.85, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-methoxy-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 134453290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).