(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C78H108N2O5S2 — CID 158912436

IUPAC(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIInChI=1S/C39H53NO2S.C20H30O2.C19H25NOS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-39(41)42-38-25-21-23-34-33-35(27-28-37(34)38)40(30-4-2)31-29-36-24-22-32-43-36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h5-6,8-9,11-12,14-15,17-18,21-25,32,35H,3-4,7,10,13,16,19-20,26-31,33H2,1-2H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);3-7,13,16,21H,2,8-12,14H2,1H3/b6-5-,9-8-,12-11-,15-14-,18-17-;4-3-,7-6-,10-9-,13-12-,16-15-;/t35-;;16-/m0.0/s1
InChIKeyJGUYEODRCDUAJS-QAZYVMIISA-N
MW1217.86 g/mol
LogP20.65
Rot. Bonds39

About (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 158912436) has the molecular formula C78H108N2O5S2 and a molecular weight of 1217.86 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID158912436
Molecular FormulaC78H108N2O5S2
Molecular Weight1217.86 g/mol
Exact Mass1216.77
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIInChI=1S/C39H53NO2S.C20H30O2.C19H25NOS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-39(41)42-38-25-21-23-34-33-35(27-28-37(34)38)40(30-4-2)31-29-36-24-22-32-43-36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h5-6,8-9,11-12,14-15,17-18,21-25,32,35H,3-4,7,10,13,16,19-20,26-31,33H2,1-2H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);3-7,13,16,21H,2,8-12,14H2,1H3/b6-5-,9-8-,12-11-,15-14-,18-17-;4-3-,7-6-,10-9-,13-12-,16-15-;/t35-;;16-/m0.0/s1
InChIKeyJGUYEODRCDUAJS-QAZYVMIISA-N
XLogP20.65
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.86
LogP ≤ 520.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
CID 118668160
hexadecanoyl chloride;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] octadecanoate
CID 158128317
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
CID 118668185
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
CID 118668198
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate
CID 146526991
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate
CID 170427764
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4,6,7,8-tetramethyldecanoate
CID 118668416
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3,4-diethylheptanoate
CID 118668125
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
CID 118668418
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate
CID 170428134
2-azidoacetic acid;N,N-dimethylpyridin-4-amine;(6S)-6-[methyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-azidoacetate
CID 158683436
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate
CID 167050314

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 158912436) is (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is JGUYEODRCDUAJS-QAZYVMIISA-N. The full InChI is InChI=1S/C39H53NO2S.C20H30O2.C19H25NOS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-39(41)42-38-25-21-23-34-33-35(27-28-37(34)38)40(30-4-2)31-29-36-24-22-32-43-36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h5-6,8-9,11-12,14-15,17-18,21-25,32,35H,3-4,7,10,13,16,19-20,26-31,33H2,1-2H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);3-7,13,16,21H,2,8-12,14H2,1H3/b6-5-,9-8-,12-11-,15-14-,18-17-;4-3-,7-6-,10-9-,13-12-,16-15-;/t35-;;16-/m0.0/s1.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 1217.86 g/mol, XLogP of 20.65, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 158912436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).