11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid

C51H90O28 — CID 162877361

IUPAC11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
SMILESCCCC(CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C51H90O28/c1-6-14-24(15-12-10-8-7-9-11-13-16-29(54)55)73-50-45(38(64)32(58)22(4)71-50)79-51-46(40(66)35(61)28(19-53)75-51)78-47-33(59)25(43(23(5)72-47)76-48-41(67)36(62)30(56)20(2)69-48)17-26-44(39(65)34(60)27(18-52)74-26)77-49-42(68)37(63)31(57)21(3)70-49/h20-28,30-53,56-68H,6-19H2,1-5H3,(H,54,55)/t20-,21-,22-,23+,24?,25+,26+,27-,28-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+/m1/s1
InChIKeyLTAIPRWVZLMEEJ-WOFCNMKLSA-N
MW1151.25 g/mol
LogP-4.54
Rot. Bonds26

About 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid

11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid (PubChem CID 162877361) has the molecular formula C51H90O28 and a molecular weight of 1151.25 g/mol. Its IUPAC name is 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid.

Molecular Properties

Compound Name11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
PubChem CID162877361
Molecular FormulaC51H90O28
Molecular Weight1151.25 g/mol
Exact Mass1150.56
IUPAC Name11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
SMILESCCCC(CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C51H90O28/c1-6-14-24(15-12-10-8-7-9-11-13-16-29(54)55)73-50-45(38(64)32(58)22(4)71-50)79-51-46(40(66)35(61)28(19-53)75-51)78-47-33(59)25(43(23(5)72-47)76-48-41(67)36(62)30(56)20(2)69-48)17-26-44(39(65)34(60)27(18-52)74-26)77-49-42(68)37(63)31(57)21(3)70-49/h20-28,30-53,56-68H,6-19H2,1-5H3,(H,54,55)/t20-,21-,22-,23+,24?,25+,26+,27-,28-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+/m1/s1
InChIKeyLTAIPRWVZLMEEJ-WOFCNMKLSA-N
XLogP-4.54
TPSA442.28 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.25
LogP ≤ 5-4.54
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid?
The IUPAC name of 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid (CID 162877361) is 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid.
What is the SMILES notation for 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid?
The canonical SMILES for 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid is CCCC(CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid?
The InChIKey is LTAIPRWVZLMEEJ-WOFCNMKLSA-N. The full InChI is InChI=1S/C51H90O28/c1-6-14-24(15-12-10-8-7-9-11-13-16-29(54)55)73-50-45(38(64)32(58)22(4)71-50)79-51-46(40(66)35(61)28(19-53)75-51)78-47-33(59)25(43(23(5)72-47)76-48-41(67)36(62)30(56)20(2)69-48)17-26-44(39(65)34(60)27(18-52)74-26)77-49-42(68)37(63)31(57)21(3)70-49/h20-28,30-53,56-68H,6-19H2,1-5H3,(H,54,55)/t20-,21-,22-,23+,24?,25+,26+,27-,28-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+/m1/s1.
What are the key properties of 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid?
11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid has a molecular weight of 1151.25 g/mol, XLogP of -4.54, 26 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid is sourced from PubChem (CID 162877361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).