(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate

C38H67NO8 — CID 91350497

IUPAC(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCCCCCCC)c(O)n(OC(C)=O)c1O
InChIInChI=1S/C38H67NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(41)45-35-36(38(44)39(37(35)43)47-32(3)40)46-34(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43-44H,4-31H2,1-3H3
InChIKeyCQWXRHSTYRGRHZ-UHFFFAOYSA-N
MW665.95 g/mol
LogP10.65
Rot. Bonds31

About (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate

(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate (PubChem CID 91350497) has the molecular formula C38H67NO8 and a molecular weight of 665.95 g/mol. Its IUPAC name is (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate.

Molecular Properties

Compound Name(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate
PubChem CID91350497
Molecular FormulaC38H67NO8
Molecular Weight665.95 g/mol
Exact Mass665.49
IUPAC Name(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCCCCCCC)c(O)n(OC(C)=O)c1O
InChIInChI=1S/C38H67NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(41)45-35-36(38(44)39(37(35)43)47-32(3)40)46-34(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43-44H,4-31H2,1-3H3
InChIKeyCQWXRHSTYRGRHZ-UHFFFAOYSA-N
XLogP10.65
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.95
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate 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

(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate
CID 91501066
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate?
The IUPAC name of (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate (CID 91350497) is (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate.
What is the SMILES notation for (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate?
The canonical SMILES for (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCCCCCCC)c(O)n(OC(C)=O)c1O.
What is the InChIKey of (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate?
The InChIKey is CQWXRHSTYRGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(41)45-35-36(38(44)39(37(35)43)47-32(3)40)46-34(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43-44H,4-31H2,1-3H3.
What are the key properties of (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate?
(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate has a molecular weight of 665.95 g/mol, XLogP of 10.65, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate is sourced from PubChem (CID 91350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).