[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate

C40H71NO9 — CID 123392334

IUPAC[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H71NO9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-38(44)47-33-35(34-48-40(46)50-41-36(42)31-32-37(41)43)49-39(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h31-32,35,42-43H,3-30,33-34H2,1-2H3/t35-/m0/s1
InChIKeyMKPOBZIHAZEXRS-DHUJRADRSA-N
MW710.01 g/mol
LogP10.88
Rot. Bonds34

About [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate

[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate (PubChem CID 123392334) has the molecular formula C40H71NO9 and a molecular weight of 710.01 g/mol. Its IUPAC name is [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate.

Molecular Properties

Compound Name[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate
PubChem CID123392334
Molecular FormulaC40H71NO9
Molecular Weight710.01 g/mol
Exact Mass709.51
IUPAC Name[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H71NO9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-38(44)47-33-35(34-48-40(46)50-41-36(42)31-32-37(41)43)49-39(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h31-32,35,42-43H,3-30,33-34H2,1-2H3/t35-/m0/s1
InChIKeyMKPOBZIHAZEXRS-DHUJRADRSA-N
XLogP10.88
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.01
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
CID 91535276
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) octyl carbonate
CID 53822045

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate?
The IUPAC name of [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate (CID 123392334) is [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate.
What is the SMILES notation for [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate?
The canonical SMILES for [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate?
The InChIKey is MKPOBZIHAZEXRS-DHUJRADRSA-N. The full InChI is InChI=1S/C40H71NO9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-38(44)47-33-35(34-48-40(46)50-41-36(42)31-32-37(41)43)49-39(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h31-32,35,42-43H,3-30,33-34H2,1-2H3/t35-/m0/s1.
What are the key properties of [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate?
[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate has a molecular weight of 710.01 g/mol, XLogP of 10.88, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-pentadecanoyloxypropyl] heptadecanoate is sourced from PubChem (CID 123392334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).