[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate

C59H114O6 — CID 131817310

IUPAC[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C59H114O6/c1-5-8-10-12-14-16-18-20-22-23-24-26-28-30-36-40-44-48-52-59(62)65-56(54-64-58(61)51-47-43-39-35-32-31-33-37-41-45-49-55(4)7-3)53-63-57(60)50-46-42-38-34-29-27-25-21-19-17-15-13-11-9-6-2/h55-56H,5-54H2,1-4H3/t55?,56-/m0/s1
InChIKeyKWPGHUYRPVFTTR-POGSWUJUSA-N
MW919.55 g/mol
LogP19.41
Rot. Bonds54

About [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate

[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate (PubChem CID 131817310) has the molecular formula C59H114O6 and a molecular weight of 919.55 g/mol. Its IUPAC name is [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate
PubChem CID131817310
Molecular FormulaC59H114O6
Molecular Weight919.55 g/mol
Exact Mass918.86
IUPAC Name[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C59H114O6/c1-5-8-10-12-14-16-18-20-22-23-24-26-28-30-36-40-44-48-52-59(62)65-56(54-64-58(61)51-47-43-39-35-32-31-33-37-41-45-49-55(4)7-3)53-63-57(60)50-46-42-38-34-29-27-25-21-19-17-15-13-11-9-6-2/h55-56H,5-54H2,1-4H3/t55?,56-/m0/s1
InChIKeyKWPGHUYRPVFTTR-POGSWUJUSA-N
XLogP19.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.55
LogP ≤ 519.41
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'}

Analyze [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate?
The IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate (CID 131817310) is [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate?
The InChIKey is KWPGHUYRPVFTTR-POGSWUJUSA-N. The full InChI is InChI=1S/C59H114O6/c1-5-8-10-12-14-16-18-20-22-23-24-26-28-30-36-40-44-48-52-59(62)65-56(54-64-58(61)51-47-43-39-35-32-31-33-37-41-45-49-55(4)7-3)53-63-57(60)50-46-42-38-34-29-27-25-21-19-17-15-13-11-9-6-2/h55-56H,5-54H2,1-4H3/t55?,56-/m0/s1.
What are the key properties of [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate?
[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate has a molecular weight of 919.55 g/mol, XLogP of 19.41, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 131817310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).