[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate

C48H90O15 — CID 134760592

IUPAC[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C48H90O15/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-40(51)61-36(33-58-39(50)30-28-26-24-22-20-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h36-38,41-49,52-57H,3-35H2,1-2H3/t36-,37-,38-,41+,42+,43?,44?,45?,46?,47-,48-/m1/s1
InChIKeyQFHOFZUKQNIJNR-MWBMZWBPSA-N
MW907.23 g/mol
LogP6.43
Rot. Bonds39

About [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate

[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate (PubChem CID 134760592) has the molecular formula C48H90O15 and a molecular weight of 907.23 g/mol. Its IUPAC name is [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
PubChem CID134760592
Molecular FormulaC48H90O15
Molecular Weight907.23 g/mol
Exact Mass906.63
IUPAC Name[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C48H90O15/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-40(51)61-36(33-58-39(50)30-28-26-24-22-20-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h36-38,41-49,52-57H,3-35H2,1-2H3/t36-,37-,38-,41+,42+,43?,44?,45?,46?,47-,48-/m1/s1
InChIKeyQFHOFZUKQNIJNR-MWBMZWBPSA-N
XLogP6.43
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.23
LogP ≤ 56.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate with MolForge

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Related Compounds

[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate
CID 138285104
[(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate
CID 134756013
[1-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate
CID 132996570
[(2S)-1-decanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134731370
[1-hexacosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate
CID 138161298
[(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate
CID 134740224
[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] octadecanoate
CID 132996146
[1-pentacosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate
CID 138181888
[(2S)-2-octadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate
CID 154573294
[(2S)-1-dodecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetradecanoate
CID 134755575
[(2R)-2-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentacosanoate
CID 134755287
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 132997882

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?
The IUPAC name of [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate (CID 134760592) is [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate.
What is the SMILES notation for [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?
The canonical SMILES for [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O.
What is the InChIKey of [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?
The InChIKey is QFHOFZUKQNIJNR-MWBMZWBPSA-N. The full InChI is InChI=1S/C48H90O15/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-40(51)61-36(33-58-39(50)30-28-26-24-22-20-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h36-38,41-49,52-57H,3-35H2,1-2H3/t36-,37-,38-,41+,42+,43?,44?,45?,46?,47-,48-/m1/s1.
What are the key properties of [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?
[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate has a molecular weight of 907.23 g/mol, XLogP of 6.43, 39 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 134760592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).