(2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate

C30H48N2O8S2 — CID 54051648

IUPAC(2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
SMILESO=C(CCCCCCCCCCSSCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C30H48N2O8S2/c33-25-19-20-26(34)31(25)39-29(37)17-13-9-5-1-3-7-11-15-23-41-42-24-16-12-8-4-2-6-10-14-18-30(38)40-32-27(35)21-22-28(32)36/h19-22,33-36H,1-18,23-24H2
InChIKeyLTHKLKKTUAPGBO-UHFFFAOYSA-N
MW628.85 g/mol
LogP7.13
Rot. Bonds25

About (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate

(2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate (PubChem CID 54051648) has the molecular formula C30H48N2O8S2 and a molecular weight of 628.85 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
PubChem CID54051648
Molecular FormulaC30H48N2O8S2
Molecular Weight628.85 g/mol
Exact Mass628.29
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
SMILESO=C(CCCCCCCCCCSSCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C30H48N2O8S2/c33-25-19-20-26(34)31(25)39-29(37)17-13-9-5-1-3-7-11-15-23-41-42-24-16-12-8-4-2-6-10-14-18-30(38)40-32-27(35)21-22-28(32)36/h19-22,33-36H,1-18,23-24H2
InChIKeyLTHKLKKTUAPGBO-UHFFFAOYSA-N
XLogP7.13
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 57.13
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

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate (CID 54051648) is (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate is O=C(CCCCCCCCCCSSCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate?
The InChIKey is LTHKLKKTUAPGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O8S2/c33-25-19-20-26(34)31(25)39-29(37)17-13-9-5-1-3-7-11-15-23-41-42-24-16-12-8-4-2-6-10-14-18-30(38)40-32-27(35)21-22-28(32)36/h19-22,33-36H,1-18,23-24H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate?
(2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate has a molecular weight of 628.85 g/mol, XLogP of 7.13, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate is sourced from PubChem (CID 54051648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).