11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol

C56H66O2S2 — CID 10605525

IUPAC11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol
SMILESSCCCCCCCCCCCOc1c2c(c(OCCCCCCCCCCCS)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C56H66O2S2/c59-37-25-13-9-5-1-3-7-11-23-35-57-55-51-47-39-27-15-19-31-43(39)49(44-32-20-16-28-40(44)47)53(51)56(58-36-24-12-8-4-2-6-10-14-26-38-60)54-50-45-33-21-17-29-41(45)48(52(54)55)42-30-18-22-34-46(42)50/h15-22,27-34,47-50,59-60H,1-14,23-26,35-38H2
InChIKeyZLZPRXPKQNMRKS-UHFFFAOYSA-N
MW835.28 g/mol
LogP15.30
Rot. Bonds24

About 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol

11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol (PubChem CID 10605525) has the molecular formula C56H66O2S2 and a molecular weight of 835.28 g/mol. Its IUPAC name is 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol.

Molecular Properties

Compound Name11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol
PubChem CID10605525
Molecular FormulaC56H66O2S2
Molecular Weight835.28 g/mol
Exact Mass834.45
IUPAC Name11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol
SMILESSCCCCCCCCCCCOc1c2c(c(OCCCCCCCCCCCS)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C56H66O2S2/c59-37-25-13-9-5-1-3-7-11-23-35-57-55-51-47-39-27-15-19-31-43(39)49(44-32-20-16-28-40(44)47)53(51)56(58-36-24-12-8-4-2-6-10-14-26-38-60)54-50-45-33-21-17-29-41(45)48(52(54)55)42-30-18-22-34-46(42)50/h15-22,27-34,47-50,59-60H,1-14,23-26,35-38H2
InChIKeyZLZPRXPKQNMRKS-UHFFFAOYSA-N
XLogP15.30
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.28
LogP ≤ 515.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol with MolForge

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Related Compounds

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CID 53388409
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Frequently Asked Questions

What is the IUPAC name of 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol?
The IUPAC name of 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol (CID 10605525) is 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol.
What is the SMILES notation for 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol?
The canonical SMILES for 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol is SCCCCCCCCCCCOc1c2c(c(OCCCCCCCCCCCS)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol?
The InChIKey is ZLZPRXPKQNMRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66O2S2/c59-37-25-13-9-5-1-3-7-11-23-35-57-55-51-47-39-27-15-19-31-43(39)49(44-32-20-16-28-40(44)47)53(51)56(58-36-24-12-8-4-2-6-10-14-26-38-60)54-50-45-33-21-17-29-41(45)48(52(54)55)42-30-18-22-34-46(42)50/h15-22,27-34,47-50,59-60H,1-14,23-26,35-38H2.
What are the key properties of 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol?
11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol has a molecular weight of 835.28 g/mol, XLogP of 15.30, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol is sourced from PubChem (CID 10605525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).