[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate

C58H112O6 — CID 131816855

IUPAC[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C58H112O6/c1-4-7-10-13-16-19-22-25-28-29-31-34-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-33-30-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m0/s1
InChIKeyMHLAKWVAFCIVHT-GNFJTHHVSA-N
MW905.53 g/mol
LogP19.16
Rot. Bonds54

About [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate

[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate (PubChem CID 131816855) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate
PubChem CID131816855
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C58H112O6/c1-4-7-10-13-16-19-22-25-28-29-31-34-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-33-30-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m0/s1
InChIKeyMHLAKWVAFCIVHT-GNFJTHHVSA-N
XLogP19.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 519.16
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)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate 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

(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)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
The IUPAC name of [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate (CID 131816855) is [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
The InChIKey is MHLAKWVAFCIVHT-GNFJTHHVSA-N. The full InChI is InChI=1S/C58H112O6/c1-4-7-10-13-16-19-22-25-28-29-31-34-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-33-30-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m0/s1.
What are the key properties of [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate has a molecular weight of 905.53 g/mol, XLogP of 19.16, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131816855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).