10,11,24,25,38,39-hexahexoxydecacyclo[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

C90H96O6 — CID 102530655

IUPAC10,11,24,25,38,39-hexahexoxydecacyclo[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
SMILESCCCCCCOc1c(OCCCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCCCC)c(OCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCCCC)c(OCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C90H96O6/c1-7-13-19-31-55-91-85-73-49-43-67-37-25-26-39-69-45-51-75-81(63-69)83-65-71(47-53-77(83)89(95-59-35-23-17-11-5)87(75)93-57-33-21-15-9-3)41-29-30-42-72-48-54-78-84(66-72)82-64-70(46-52-76(82)88(94-58-34-22-16-10-4)90(78)96-60-36-24-18-12-6)40-28-27-38-68-44-50-74(80(62-68)79(73)61-67)86(85)92-56-32-20-14-8-2/h43-54,61-66H,7-24,31-36,55-60H2,1-6H3
InChIKeyVWPNKBCXWDJCCY-UHFFFAOYSA-N
MW1273.75 g/mol
LogP19.65
Rot. Bonds36

About 10,11,24,25,38,39-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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 102530655) has the molecular formula C90H96O6 and a molecular weight of 1273.75 g/mol. Its IUPAC name is 10,11,24,25,38,39-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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 CID102530655
Molecular FormulaC90H96O6
Molecular Weight1273.75 g/mol
Exact Mass1272.72
IUPAC Name10,11,24,25,38,39-hexahexoxydecacyclo[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
SMILESCCCCCCOc1c(OCCCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCCCC)c(OCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCCCC)c(OCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C90H96O6/c1-7-13-19-31-55-91-85-73-49-43-67-37-25-26-39-69-45-51-75-81(63-69)83-65-71(47-53-77(83)89(95-59-35-23-17-11-5)87(75)93-57-33-21-15-9-3)41-29-30-42-72-48-54-78-84(66-72)82-64-70(46-52-76(82)88(94-58-34-22-16-10-4)90(78)96-60-36-24-18-12-6)40-28-27-38-68-44-50-74(80(62-68)79(73)61-67)86(85)92-56-32-20-14-8-2/h43-54,61-66H,7-24,31-36,55-60H2,1-6H3
InChIKeyVWPNKBCXWDJCCY-UHFFFAOYSA-N
XLogP19.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.75
LogP ≤ 519.65
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-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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 102530655) is 10,11,24,25,38,39-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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 CCCCCCOc1c(OCCCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCCCC)c(OCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCCCC)c(OCCCCCC)c4ccc(cc4c2c1)=C=C=C=C=3.
What is the InChIKey of 10,11,24,25,38,39-hexahexoxydecacyclo[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 VWPNKBCXWDJCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H96O6/c1-7-13-19-31-55-91-85-73-49-43-67-37-25-26-39-69-45-51-75-81(63-69)83-65-71(47-53-77(83)89(95-59-35-23-17-11-5)87(75)93-57-33-21-15-9-3)41-29-30-42-72-48-54-78-84(66-72)82-64-70(46-52-76(82)88(94-58-34-22-16-10-4)90(78)96-60-36-24-18-12-6)40-28-27-38-68-44-50-74(80(62-68)79(73)61-67)86(85)92-56-32-20-14-8-2/h43-54,61-66H,7-24,31-36,55-60H2,1-6H3.
What are the key properties of 10,11,24,25,38,39-hexahexoxydecacyclo[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-hexahexoxydecacyclo[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 1273.75 g/mol, XLogP of 19.65, 36 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-hexahexoxydecacyclo[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 102530655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).