10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene

C114H144O6 — CID 132514165

IUPAC10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
SMILESCCCCCCCCCCOc1c(OCCCCCCCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C114H144O6/c1-7-13-19-25-31-37-43-55-79-115-109-97-73-67-91-61-49-50-63-93-69-75-99-105(87-93)107-89-95(71-77-101(107)113(119-83-59-47-41-35-29-23-17-11-5)111(99)117-81-57-45-39-33-27-21-15-9-3)65-53-54-66-96-72-78-102-108(90-96)106-88-94(64-52-51-62-92-68-74-98(104(86-92)103(97)85-91)110(109)116-80-56-44-38-32-26-20-14-8-2)70-76-100(106)112(118-82-58-46-40-34-28-22-16-10-4)114(102)120-84-60-48-42-36-30-24-18-12-6/h67-78,85-90H,7-48,55-60,79-84H2,1-6H3
InChIKeyUDFDBDIKIOBABT-UHFFFAOYSA-N
MW1610.40 g/mol
LogP29.01
Rot. Bonds60

About 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene

10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene (PubChem CID 132514165) has the molecular formula C114H144O6 and a molecular weight of 1610.40 g/mol. Its IUPAC name is 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene.

Molecular Properties

Compound Name10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
PubChem CID132514165
Molecular FormulaC114H144O6
Molecular Weight1610.40 g/mol
Exact Mass1609.10
IUPAC Name10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
SMILESCCCCCCCCCCOc1c(OCCCCCCCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C114H144O6/c1-7-13-19-25-31-37-43-55-79-115-109-97-73-67-91-61-49-50-63-93-69-75-99-105(87-93)107-89-95(71-77-101(107)113(119-83-59-47-41-35-29-23-17-11-5)111(99)117-81-57-45-39-33-27-21-15-9-3)65-53-54-66-96-72-78-102-108(90-96)106-88-94(64-52-51-62-92-68-74-98(104(86-92)103(97)85-91)110(109)116-80-56-44-38-32-26-20-14-8-2)70-76-100(106)112(118-82-58-46-40-34-28-22-16-10-4)114(102)120-84-60-48-42-36-30-24-18-12-6/h67-78,85-90H,7-48,55-60,79-84H2,1-6H3
InChIKeyUDFDBDIKIOBABT-UHFFFAOYSA-N
XLogP29.01
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001610.40
LogP ≤ 529.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
The IUPAC name of 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene (CID 132514165) is 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene.
What is the SMILES notation for 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
The canonical SMILES for 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene is CCCCCCCCCCOc1c(OCCCCCCCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCCCCCCCC)c(OCCCCCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=3.
What is the InChIKey of 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
The InChIKey is UDFDBDIKIOBABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H144O6/c1-7-13-19-25-31-37-43-55-79-115-109-97-73-67-91-61-49-50-63-93-69-75-99-105(87-93)107-89-95(71-77-101(107)113(119-83-59-47-41-35-29-23-17-11-5)111(99)117-81-57-45-39-33-27-21-15-9-3)65-53-54-66-96-72-78-102-108(90-96)106-88-94(64-52-51-62-92-68-74-98(104(86-92)103(97)85-91)110(109)116-80-56-44-38-32-26-20-14-8-2)70-76-100(106)112(118-82-58-46-40-34-28-22-16-10-4)114(102)120-84-60-48-42-36-30-24-18-12-6/h67-78,85-90H,7-48,55-60,79-84H2,1-6H3.
What are the key properties of 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene has a molecular weight of 1610.40 g/mol, XLogP of 29.01, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,24,25,38,39-hexakis-decoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene is sourced from PubChem (CID 132514165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).