(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol

C32H62O11S — CID 57309296

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@H](CO)[C@@](O)([C@@]2(O)CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H62O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-20-18-41-30-27(36)29(38)32(40,25(22-34)43-30)31(39)23-42-24(21-33)26(35)28(31)37/h24-30,33-40H,2-23H2,1H3/t24-,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1
InChIKeySKRQBUAKAGPTGJ-UPQAADMLSA-N
MW654.90 g/mol
LogP2.01
Rot. Bonds24

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol (PubChem CID 57309296) has the molecular formula C32H62O11S and a molecular weight of 654.90 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
PubChem CID57309296
Molecular FormulaC32H62O11S
Molecular Weight654.90 g/mol
Exact Mass654.40
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@H](CO)[C@@](O)([C@@]2(O)CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H62O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-20-18-41-30-27(36)29(38)32(40,25(22-34)43-30)31(39)23-42-24(21-33)26(35)28(31)37/h24-30,33-40H,2-23H2,1H3/t24-,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1
InChIKeySKRQBUAKAGPTGJ-UPQAADMLSA-N
XLogP2.01
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 52.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol (CID 57309296) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@H](CO)[C@@](O)([C@@]2(O)CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol?
The InChIKey is SKRQBUAKAGPTGJ-UPQAADMLSA-N. The full InChI is InChI=1S/C32H62O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-20-18-41-30-27(36)29(38)32(40,25(22-34)43-30)31(39)23-42-24(21-33)26(35)28(31)37/h24-30,33-40H,2-23H2,1H3/t24-,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol has a molecular weight of 654.90 g/mol, XLogP of 2.01, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 57309296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).