6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate

C62H112N2O8S2 — CID 91432683

IUPAC6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)n(CCCCCCOC(=O)CCSSCCC(=O)OCCCCCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C62H112N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-53-57(65)63(61(55)69)47-39-33-35-41-49-71-59(67)45-51-73-74-52-46-60(68)72-50-42-36-34-40-48-64-58(66)54-56(62(64)70)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-54,65-66,69-70H,3-52H2,1-2H3
InChIKeyKLXBGAKJTJJKKJ-UHFFFAOYSA-N
MW1077.72 g/mol
LogP18.79
Rot. Bonds55

About 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate

6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 91432683) has the molecular formula C62H112N2O8S2 and a molecular weight of 1077.72 g/mol. Its IUPAC name is 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate
PubChem CID91432683
Molecular FormulaC62H112N2O8S2
Molecular Weight1077.72 g/mol
Exact Mass1076.79
IUPAC Name6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)n(CCCCCCOC(=O)CCSSCCC(=O)OCCCCCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C62H112N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-53-57(65)63(61(55)69)47-39-33-35-41-49-71-59(67)45-51-73-74-52-46-60(68)72-50-42-36-34-40-48-64-58(66)54-56(62(64)70)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-54,65-66,69-70H,3-52H2,1-2H3
InChIKeyKLXBGAKJTJJKKJ-UHFFFAOYSA-N
XLogP18.79
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.72
LogP ≤ 518.79
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'}

Analyze 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54195405
6-(2,5-Dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
CID 54221992
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
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of 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) is 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate is CCCCCCCCCCCCCCCCCCc1cc(O)n(CCCCCCOC(=O)CCSSCCC(=O)OCCCCCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O.
What is the InChIKey of 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is KLXBGAKJTJJKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H112N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-53-57(65)63(61(55)69)47-39-33-35-41-49-71-59(67)45-51-73-74-52-46-60(68)72-50-42-36-34-40-48-64-58(66)54-56(62(64)70)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-54,65-66,69-70H,3-52H2,1-2H3.
What are the key properties of 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate?
6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 1077.72 g/mol, XLogP of 18.79, 55 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexyl 3-[[3-[6-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)hexoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 91432683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).