[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate

C62H120O6 — CID 131817339

IUPAC[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1
InChIKeyDLXWAKAKGXTVHG-MNPYLUJASA-N
MW961.64 g/mol
LogP20.72
Rot. Bonds58

About [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate

[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate (PubChem CID 131817339) has the molecular formula C62H120O6 and a molecular weight of 961.64 g/mol. Its IUPAC name is [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
PubChem CID131817339
Molecular FormulaC62H120O6
Molecular Weight961.64 g/mol
Exact Mass960.91
IUPAC Name[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1
InChIKeyDLXWAKAKGXTVHG-MNPYLUJASA-N
XLogP20.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.64
LogP ≤ 520.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate?
The IUPAC name of [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate (CID 131817339) is [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate?
The InChIKey is DLXWAKAKGXTVHG-MNPYLUJASA-N. The full InChI is InChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1.
What are the key properties of [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate?
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate has a molecular weight of 961.64 g/mol, XLogP of 20.72, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 131817339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).