(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C61H118O18 — CID 101004938

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCC(COCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C61H118O18/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-72-36-46(37-73-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)74-59-55(70)52(67)57(48(34-63)76-59)79-61-56(71)53(68)58(49(35-64)77-61)78-60-54(69)51(66)50(65)47(33-62)75-60/h38-71H,11-37H2,1-10H3/t40-,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,52-,53?,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1
InChIKeyDKNNWHBXVKHFIL-FKYWVRCDSA-N
MW1139.60 g/mol
LogP6.78
Rot. Bonds43

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101004938) has the molecular formula C61H118O18 and a molecular weight of 1139.60 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101004938
Molecular FormulaC61H118O18
Molecular Weight1139.60 g/mol
Exact Mass1138.83
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCC(COCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C61H118O18/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-72-36-46(37-73-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)74-59-55(70)52(67)57(48(34-63)76-59)79-61-56(71)53(68)58(49(35-64)77-61)78-60-54(69)51(66)50(65)47(33-62)75-60/h38-71H,11-37H2,1-10H3/t40-,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,52-,53?,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1
InChIKeyDKNNWHBXVKHFIL-FKYWVRCDSA-N
XLogP6.78
TPSA276.14 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001139.60
LogP ≤ 56.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101004937
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87571012
2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175685871
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-[3-(3,7,11,15-tetramethylhexadecoxy)-2,2-bis(3,7,11,15-tetramethylhexadecoxymethyl)propoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10772824
(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 129192324
(3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54364234
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S)-3-[15-[(1R,3R)-3-[15-[(2S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56927181
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716003
[(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 100956327
2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol
CID 177314257
(2R,4S,5S)-2-[(3S,4R,6R)-6-[(2R,3S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4-di(undecoxy)butan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153483940
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716600

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101004938) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCC(COCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DKNNWHBXVKHFIL-FKYWVRCDSA-N. The full InChI is InChI=1S/C61H118O18/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-72-36-46(37-73-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)74-59-55(70)52(67)57(48(34-63)76-59)79-61-56(71)53(68)58(49(35-64)77-61)78-60-54(69)51(66)50(65)47(33-62)75-60/h38-71H,11-37H2,1-10H3/t40-,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,52-,53?,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1139.60 g/mol, XLogP of 6.78, 43 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101004938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).