[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate

C52H86N2O7S2 — CID 156868985

IUPAC[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CC=C(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(O)Cc4ccc(O)cc4)CC3)CC2)CC1
InChIInChI=1S/C52H86N2O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-50(56)61-49-24-20-47(21-25-49)43-52(58)60-39-31-45-28-34-54(35-29-45)37-41-63-62-40-36-53-32-26-44(27-33-53)30-38-59-51(57)42-46-18-22-48(55)23-19-46/h9-10,18-20,22-23,44-45,49,51,55,57H,2-8,11-17,21,24-43H2,1H3/b10-9-
InChIKeyGZYNQIYPPZDQJH-KTKRTIGZSA-N
MW915.40 g/mol
LogP11.85
Rot. Bonds34

About [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate

[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate (PubChem CID 156868985) has the molecular formula C52H86N2O7S2 and a molecular weight of 915.40 g/mol. Its IUPAC name is [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
PubChem CID156868985
Molecular FormulaC52H86N2O7S2
Molecular Weight915.40 g/mol
Exact Mass914.59
IUPAC Name[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CC=C(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(O)Cc4ccc(O)cc4)CC3)CC2)CC1
InChIInChI=1S/C52H86N2O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-50(56)61-49-24-20-47(21-25-49)43-52(58)60-39-31-45-28-34-54(35-29-45)37-41-63-62-40-36-53-32-26-44(27-33-53)30-38-59-51(57)42-46-18-22-48(55)23-19-46/h9-10,18-20,22-23,44-45,49,51,55,57H,2-8,11-17,21,24-43H2,1H3/b10-9-
InChIKeyGZYNQIYPPZDQJH-KTKRTIGZSA-N
XLogP11.85
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.40
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
CID 171338168
2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 168955470
9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
CID 168753750
[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate
CID 176996147
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
CID 174190943
2-[4-[2-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650309
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
2-[4-[2-[3-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 163292505
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
The IUPAC name of [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate (CID 156868985) is [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CC=C(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(O)Cc4ccc(O)cc4)CC3)CC2)CC1.
What is the InChIKey of [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
The InChIKey is GZYNQIYPPZDQJH-KTKRTIGZSA-N. The full InChI is InChI=1S/C52H86N2O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-50(56)61-49-24-20-47(21-25-49)43-52(58)60-39-31-45-28-34-54(35-29-45)37-41-63-62-40-36-53-32-26-44(27-33-53)30-38-59-51(57)42-46-18-22-48(55)23-19-46/h9-10,18-20,22-23,44-45,49,51,55,57H,2-8,11-17,21,24-43H2,1H3/b10-9-.
What are the key properties of [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate has a molecular weight of 915.40 g/mol, XLogP of 11.85, 34 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 156868985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).