(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid

C54H100O14 — CID 164709148

IUPAC(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@H]1C[C@@H](O)[C@@H](O)C(C)O1
InChIInChI=1S/C54H100O14/c1-6-9-12-15-18-21-24-27-30-33-42(36-46(56)57)65-47(58)37-43(34-31-28-25-22-19-16-13-10-7-2)66-48(59)38-44(35-32-29-26-23-20-17-14-11-8-3)67-54-53(52(62)51(61)41(5)64-54)68-49-39-45(55)50(60)40(4)63-49/h40-45,49-55,60-62H,6-39H2,1-5H3,(H,56,57)/t40?,41?,42-,43-,44-,45-,49+,50+,51+,52+,53?,54+/m1/s1
InChIKeyIDOHDNRPAXUINA-RHXDVTNWSA-N
MW973.38 g/mol
LogP10.92
Rot. Bonds42

About (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid

(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid (PubChem CID 164709148) has the molecular formula C54H100O14 and a molecular weight of 973.38 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
PubChem CID164709148
Molecular FormulaC54H100O14
Molecular Weight973.38 g/mol
Exact Mass972.71
IUPAC Name(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@H]1C[C@@H](O)[C@@H](O)C(C)O1
InChIInChI=1S/C54H100O14/c1-6-9-12-15-18-21-24-27-30-33-42(36-46(56)57)65-47(58)37-43(34-31-28-25-22-19-16-13-10-7-2)66-48(59)38-44(35-32-29-26-23-20-17-14-11-8-3)67-54-53(52(62)51(61)41(5)64-54)68-49-39-45(55)50(60)40(4)63-49/h40-45,49-55,60-62H,6-39H2,1-5H3,(H,56,57)/t40?,41?,42-,43-,44-,45-,49+,50+,51+,52+,53?,54+/m1/s1
InChIKeyIDOHDNRPAXUINA-RHXDVTNWSA-N
XLogP10.92
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.38
LogP ≤ 510.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid with MolForge

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Related Compounds

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoate
CID 53262312
3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid;(2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174931355
propan-2-yl 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoate
CID 177245718
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
CID 171608198
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid
CID 171608193
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid?
The IUPAC name of (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid (CID 164709148) is (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid?
The canonical SMILES for (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid is CCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@H]1C[C@@H](O)[C@@H](O)C(C)O1.
What is the InChIKey of (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid?
The InChIKey is IDOHDNRPAXUINA-RHXDVTNWSA-N. The full InChI is InChI=1S/C54H100O14/c1-6-9-12-15-18-21-24-27-30-33-42(36-46(56)57)65-47(58)37-43(34-31-28-25-22-19-16-13-10-7-2)66-48(59)38-44(35-32-29-26-23-20-17-14-11-8-3)67-54-53(52(62)51(61)41(5)64-54)68-49-39-45(55)50(60)40(4)63-49/h40-45,49-55,60-62H,6-39H2,1-5H3,(H,56,57)/t40?,41?,42-,43-,44-,45-,49+,50+,51+,52+,53?,54+/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid?
(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid has a molecular weight of 973.38 g/mol, XLogP of 10.92, 42 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid is sourced from PubChem (CID 164709148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).