2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate

C54H96N2O8S2 — CID 91161181

IUPAC2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)n(CCOC(=O)CCSSCCC(=O)OCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C54H96N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(57)55(53(47)61)39-41-63-51(59)37-43-65-66-44-38-52(60)64-42-40-56-50(58)46-48(54(56)62)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,57-58,61-62H,3-44H2,1-2H3
InChIKeyAAZPONFAFYHBMV-UHFFFAOYSA-N
MW965.50 g/mol
LogP15.67
Rot. Bonds47

About 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate

2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 91161181) has the molecular formula C54H96N2O8S2 and a molecular weight of 965.50 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate
PubChem CID91161181
Molecular FormulaC54H96N2O8S2
Molecular Weight965.50 g/mol
Exact Mass964.66
IUPAC Name2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)n(CCOC(=O)CCSSCCC(=O)OCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C54H96N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(57)55(53(47)61)39-41-63-51(59)37-43-65-66-44-38-52(60)64-42-40-56-50(58)46-48(54(56)62)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,57-58,61-62H,3-44H2,1-2H3
InChIKeyAAZPONFAFYHBMV-UHFFFAOYSA-N
XLogP15.67
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.50
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-Oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
CID 90752427
1-[2-(2-Pentyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
CID 90884692
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550
6-(2,5-Dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate
CID 91432683
1-[2-(2-Heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
CID 91500859

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate (CID 91161181) is 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate is CCCCCCCCCCCCCCCCCCc1cc(O)n(CCOC(=O)CCSSCCC(=O)OCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is AAZPONFAFYHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(57)55(53(47)61)39-41-63-51(59)37-43-65-66-44-38-52(60)64-42-40-56-50(58)46-48(54(56)62)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,57-58,61-62H,3-44H2,1-2H3.
What are the key properties of 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate?
2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 965.50 g/mol, XLogP of 15.67, 47 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 91161181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).