6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene

C36H44O8S4 — CID 102400601

IUPAC6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene
SMILESc1cc2c3cccc(c3c1)OCCOCCSSCCOCCOc1cccc3c(cccc13)OCCOCCSSCCOCCO2
InChIInChI=1S/C36H44O8S4/c1-5-29-30-6-2-10-34(29)42-18-14-38-22-26-46-48-28-24-40-16-20-44-36-12-4-7-31-32(36)8-3-11-35(31)43-19-15-39-23-27-47-45-25-21-37-13-17-41-33(30)9-1/h1-12H,13-28H2
InChIKeySSPAOPAGARNTTJ-UHFFFAOYSA-N
MW733.01 g/mol
LogP8.05
Rot. Bonds

About 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene

6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene (PubChem CID 102400601) has the molecular formula C36H44O8S4 and a molecular weight of 733.01 g/mol. Its IUPAC name is 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene.

Molecular Properties

Compound Name6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene
PubChem CID102400601
Molecular FormulaC36H44O8S4
Molecular Weight733.01 g/mol
Exact Mass732.19
IUPAC Name6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene
SMILESc1cc2c3cccc(c3c1)OCCOCCSSCCOCCOc1cccc3c(cccc13)OCCOCCSSCCOCCO2
InChIInChI=1S/C36H44O8S4/c1-5-29-30-6-2-10-34(29)42-18-14-38-22-26-46-48-28-24-40-16-20-44-36-12-4-7-31-32(36)8-3-11-35(31)43-19-15-39-23-27-47-45-25-21-37-13-17-41-33(30)9-1/h1-12H,13-28H2
InChIKeySSPAOPAGARNTTJ-UHFFFAOYSA-N
XLogP8.05
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.01
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene?
The IUPAC name of 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene (CID 102400601) is 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene.
What is the SMILES notation for 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene?
The canonical SMILES for 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene is c1cc2c3cccc(c3c1)OCCOCCSSCCOCCOc1cccc3c(cccc13)OCCOCCSSCCOCCO2.
What is the InChIKey of 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene?
The InChIKey is SSPAOPAGARNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O8S4/c1-5-29-30-6-2-10-34(29)42-18-14-38-22-26-46-48-28-24-40-16-20-44-36-12-4-7-31-32(36)8-3-11-35(31)43-19-15-39-23-27-47-45-25-21-37-13-17-41-33(30)9-1/h1-12H,13-28H2.
What are the key properties of 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene?
6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene has a molecular weight of 733.01 g/mol, XLogP of 8.05, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene is sourced from PubChem (CID 102400601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).