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

C44H82O21S — CID 57292497

IUPAC(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@]1(O)[C@@H](CO)OC[C@@](O)(C(O)[C@H]2OC[C@@](O)([C@@]3(O)[C@H](O)[C@@H](O)CO[C@@H]3CO)[C@@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C44H82O21S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-66-20-18-61-39-44(60,36(53)31(49)28(21-45)65-39)43(59)30(23-47)63-25-40(56,38(43)55)37(54)33-32(50)35(52)41(57,26-64-33)42(58)29(22-46)62-24-27(48)34(42)51/h27-39,45-60H,2-26H2,1H3/t27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39-,40+,41-,42-,43-,44+/m0/s1
InChIKeyJROHLNBOMHFUJQ-HHQKXNQESA-N
MW979.19 g/mol
LogP-3.56
Rot. Bonds28

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

(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol (PubChem CID 57292497) has the molecular formula C44H82O21S and a molecular weight of 979.19 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol
PubChem CID57292497
Molecular FormulaC44H82O21S
Molecular Weight979.19 g/mol
Exact Mass978.51
IUPAC Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@]1(O)[C@@H](CO)OC[C@@](O)(C(O)[C@H]2OC[C@@](O)([C@@]3(O)[C@H](O)[C@@H](O)CO[C@@H]3CO)[C@@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C44H82O21S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-66-20-18-61-39-44(60,36(53)31(49)28(21-45)65-39)43(59)30(23-47)63-25-40(56,38(43)55)37(54)33-32(50)35(52)41(57,26-64-33)42(58)29(22-46)62-24-27(48)34(42)51/h27-39,45-60H,2-26H2,1H3/t27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39-,40+,41-,42-,43-,44+/m0/s1
InChIKeyJROHLNBOMHFUJQ-HHQKXNQESA-N
XLogP-3.56
TPSA369.83 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.19
LogP ≤ 5-3.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol
CID 57010952
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid
CID 57045385
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
CID 57234953
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70402113
(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid
CID 174509810
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
S-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxan-2-yl]oxyethoxy]ethoxy]ethyl] ethanethioate
CID 91575226
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54026925
(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129274471
(2S,3S,4S,5S,6R)-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57269400
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol (CID 57292497) is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@]1(O)[C@@H](CO)OC[C@@](O)(C(O)[C@H]2OC[C@@](O)([C@@]3(O)[C@H](O)[C@@H](O)CO[C@@H]3CO)[C@@H](O)[C@@H]2O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol?
The InChIKey is JROHLNBOMHFUJQ-HHQKXNQESA-N. The full InChI is InChI=1S/C44H82O21S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-66-20-18-61-39-44(60,36(53)31(49)28(21-45)65-39)43(59)30(23-47)63-25-40(56,38(43)55)37(54)33-32(50)35(52)41(57,26-64-33)42(58)29(22-46)62-24-27(48)34(42)51/h27-39,45-60H,2-26H2,1H3/t27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39-,40+,41-,42-,43-,44+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol?
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol has a molecular weight of 979.19 g/mol, XLogP of -3.56, 28 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxan-2-yl]methyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 57292497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).