4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate

C59H108N2O10S2 — CID 176670595

IUPAC4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCCN(CCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)C(=O)OCCSSCCOC(=O)CCCN1CCCCCC1
InChIInChI=1S/C59H108N2O10S2/c1-3-5-7-23-36-54(62)38-25-17-13-9-11-15-19-27-40-56(64)68-48-33-31-46-61(59(67)71-51-53-73-72-52-50-70-58(66)42-35-45-60-43-29-21-22-30-44-60)47-32-34-49-69-57(65)41-28-20-16-12-10-14-18-26-39-55(63)37-24-8-6-4-2/h17-18,25-26,54-55,62-63H,3-16,19-24,27-53H2,1-2H3/b25-17-,26-18-/t54-,55-/m1/s1
InChIKeyHZGDSOOTYRXZLZ-LETAUUMDSA-N
MW1069.65 g/mol
LogP14.67
Rot. Bonds51

About 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate

4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 176670595) has the molecular formula C59H108N2O10S2 and a molecular weight of 1069.65 g/mol. Its IUPAC name is 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID176670595
Molecular FormulaC59H108N2O10S2
Molecular Weight1069.65 g/mol
Exact Mass1068.74
IUPAC Name4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCCN(CCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)C(=O)OCCSSCCOC(=O)CCCN1CCCCCC1
InChIInChI=1S/C59H108N2O10S2/c1-3-5-7-23-36-54(62)38-25-17-13-9-11-15-19-27-40-56(64)68-48-33-31-46-61(59(67)71-51-53-73-72-52-50-70-58(66)42-35-45-60-43-29-21-22-30-44-60)47-32-34-49-69-57(65)41-28-20-16-12-10-14-18-26-39-55(63)37-24-8-6-4-2/h17-18,25-26,54-55,62-63H,3-16,19-24,27-53H2,1-2H3/b25-17-,26-18-/t54-,55-/m1/s1
InChIKeyHZGDSOOTYRXZLZ-LETAUUMDSA-N
XLogP14.67
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds51
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.65
LogP ≤ 514.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078336
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
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 176670595) is 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCCN(CCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)C(=O)OCCSSCCOC(=O)CCCN1CCCCCC1.
What is the InChIKey of 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HZGDSOOTYRXZLZ-LETAUUMDSA-N. The full InChI is InChI=1S/C59H108N2O10S2/c1-3-5-7-23-36-54(62)38-25-17-13-9-11-15-19-27-40-56(64)68-48-33-31-46-61(59(67)71-51-53-73-72-52-50-70-58(66)42-35-45-60-43-29-21-22-30-44-60)47-32-34-49-69-57(65)41-28-20-16-12-10-14-18-26-39-55(63)37-24-8-6-4-2/h17-18,25-26,54-55,62-63H,3-16,19-24,27-53H2,1-2H3/b25-17-,26-18-/t54-,55-/m1/s1.
What are the key properties of 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 1069.65 g/mol, XLogP of 14.67, 51 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 176670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).