3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene

C44H52O12S4 — CID 11083509

IUPAC3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
SMILESc1cc2c3c(c1)Sc1cccc4c1OCCOCCOCCOCCOCCOc1c(cccc1Sc1cccc(c1OCCOCCOCCOCCOCCO3)S4)S2
InChIInChI=1S/C44H52O12S4/c1-5-33-41-34(6-1)58-36-8-3-10-38-43(36)55-31-27-51-23-19-47-16-15-46-18-22-50-26-30-54-42-35(57-33)7-2-9-37(42)59-39-11-4-12-40(60-38)44(39)56-32-28-52-24-20-48-14-13-45-17-21-49-25-29-53-41/h1-12H,13-32H2
InChIKeyVIALUYBBJCXNBX-UHFFFAOYSA-N
MW901.16 g/mol
LogP8.28
Rot. Bonds

About 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene

3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene (PubChem CID 11083509) has the molecular formula C44H52O12S4 and a molecular weight of 901.16 g/mol. Its IUPAC name is 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene.

Molecular Properties

Compound Name3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
PubChem CID11083509
Molecular FormulaC44H52O12S4
Molecular Weight901.16 g/mol
Exact Mass900.23
IUPAC Name3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
SMILESc1cc2c3c(c1)Sc1cccc4c1OCCOCCOCCOCCOCCOc1c(cccc1Sc1cccc(c1OCCOCCOCCOCCOCCO3)S4)S2
InChIInChI=1S/C44H52O12S4/c1-5-33-41-34(6-1)58-36-8-3-10-38-43(36)55-31-27-51-23-19-47-16-15-46-18-22-50-26-30-54-42-35(57-33)7-2-9-37(42)59-39-11-4-12-40(60-38)44(39)56-32-28-52-24-20-48-14-13-45-17-21-49-25-29-53-41/h1-12H,13-32H2
InChIKeyVIALUYBBJCXNBX-UHFFFAOYSA-N
XLogP8.28
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.16
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene?
The IUPAC name of 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene (CID 11083509) is 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene.
What is the SMILES notation for 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene?
The canonical SMILES for 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene is c1cc2c3c(c1)Sc1cccc4c1OCCOCCOCCOCCOCCOc1c(cccc1Sc1cccc(c1OCCOCCOCCOCCOCCO3)S4)S2.
What is the InChIKey of 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene?
The InChIKey is VIALUYBBJCXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O12S4/c1-5-33-41-34(6-1)58-36-8-3-10-38-43(36)55-31-27-51-23-19-47-16-15-46-18-22-50-26-30-54-42-35(57-33)7-2-9-37(42)59-39-11-4-12-40(60-38)44(39)56-32-28-52-24-20-48-14-13-45-17-21-49-25-29-53-41/h1-12H,13-32H2.
What are the key properties of 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene?
3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene has a molecular weight of 901.16 g/mol, XLogP of 8.28, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,59,60-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene is sourced from PubChem (CID 11083509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).