[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

C50H96O10 — CID 134760261

IUPAC[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H96O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h43-44,47-51,54-56H,3-42H2,1-2H3/t43-,44-,47+,48?,49?,50-/m0/s1
InChIKeyQCGHDJJXHSJRPX-JWAVVCLVSA-N
MW857.31 g/mol
LogP11.73
Rot. Bonds44

About [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (PubChem CID 134760261) has the molecular formula C50H96O10 and a molecular weight of 857.31 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.

Molecular Properties

Compound Name[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
PubChem CID134760261
Molecular FormulaC50H96O10
Molecular Weight857.31 g/mol
Exact Mass856.70
IUPAC Name[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H96O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h43-44,47-51,54-56H,3-42H2,1-2H3/t43-,44-,47+,48?,49?,50-/m0/s1
InChIKeyQCGHDJJXHSJRPX-JWAVVCLVSA-N
XLogP11.73
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.31
LogP ≤ 511.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate
CID 134781065

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
The IUPAC name of [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (CID 134760261) is [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.
What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
The canonical SMILES for [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
The InChIKey is QCGHDJJXHSJRPX-JWAVVCLVSA-N. The full InChI is InChI=1S/C50H96O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h43-44,47-51,54-56H,3-42H2,1-2H3/t43-,44-,47+,48?,49?,50-/m0/s1.
What are the key properties of [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate has a molecular weight of 857.31 g/mol, XLogP of 11.73, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is sourced from PubChem (CID 134760261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).