2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone

C84H96O24 — CID 101341151

IUPAC2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone
SMILESCC12COC(=O)c3ccccc3C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C3(C)OCC(C)(COC(=O)c4ccccc4C(=O)OCC4(C)COC(C)(OC4)c4ccc(cc4)C4(C)OCC(C)(COC(=O)c5ccccc5C(=O)OCC5(C)COC(C)(OC5)c5ccc(cc5)C(C)(OC1)OC2)CO4)CO3
InChIInChI=1S/C84H96O24/c1-73-37-91-67(85)61-19-13-14-20-62(61)68(86)92-38-74(2)45-101-81(9,102-46-74)57-29-31-58(32-30-57)82(10)103-49-77(5,50-104-82)41-95-71(89)65-23-17-18-24-66(65)72(90)96-42-78(6)53-107-84(12,108-54-78)60-35-33-59(34-36-60)83(11)105-51-76(4,52-106-83)40-94-70(88)64-22-16-15-21-63(64)69(87)93-39-75(3)47-99-80(8,100-48-75)56-27-25-55(26-28-56)79(7,97-43-73)98-44-73/h13-36H,37-54H2,1-12H3
InChIKeyIDTHWLLTKSNUGC-UHFFFAOYSA-N
MW1489.67 g/mol
LogP12.50
Rot. Bonds

About 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone

2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone (PubChem CID 101341151) has the molecular formula C84H96O24 and a molecular weight of 1489.67 g/mol. Its IUPAC name is 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone.

Molecular Properties

Compound Name2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone
PubChem CID101341151
Molecular FormulaC84H96O24
Molecular Weight1489.67 g/mol
Exact Mass1488.63
IUPAC Name2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone
SMILESCC12COC(=O)c3ccccc3C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C3(C)OCC(C)(COC(=O)c4ccccc4C(=O)OCC4(C)COC(C)(OC4)c4ccc(cc4)C4(C)OCC(C)(COC(=O)c5ccccc5C(=O)OCC5(C)COC(C)(OC5)c5ccc(cc5)C(C)(OC1)OC2)CO4)CO3
InChIInChI=1S/C84H96O24/c1-73-37-91-67(85)61-19-13-14-20-62(61)68(86)92-38-74(2)45-101-81(9,102-46-74)57-29-31-58(32-30-57)82(10)103-49-77(5,50-104-82)41-95-71(89)65-23-17-18-24-66(65)72(90)96-42-78(6)53-107-84(12,108-54-78)60-35-33-59(34-36-60)83(11)105-51-76(4,52-106-83)40-94-70(88)64-22-16-15-21-63(64)69(87)93-39-75(3)47-99-80(8,100-48-75)56-27-25-55(26-28-56)79(7,97-43-73)98-44-73/h13-36H,37-54H2,1-12H3
InChIKeyIDTHWLLTKSNUGC-UHFFFAOYSA-N
XLogP12.50
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.67
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone with MolForge

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Related Compounds

1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone
CID 101341152
1,6,9,21-tetramethyl-7,11,19,23,24,28-hexaoxapentacyclo[19.2.2.22,5.26,9.113,17]triaconta-2(30),3,5(29),13,15,17(26)-hexaene-12,18-dione
CID 5247708
spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione
CID 20750593
CID 139090750
CID 139090750
3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
CID 102529625
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione
CID 54067301
CID 123158721
CID 123158721
3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
CID 158481229
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
5,5-dimethylspiro[1,3-dioxane-2,4'-naphthalene]-1'-one
CID 11630125
bis(2-benzofuran-1,3-dione);ethane
CID 143680396

Frequently Asked Questions

What is the IUPAC name of 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone?
The IUPAC name of 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone (CID 101341151) is 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone.
What is the SMILES notation for 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone?
The canonical SMILES for 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone is CC12COC(=O)c3ccccc3C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C3(C)OCC(C)(COC(=O)c4ccccc4C(=O)OCC4(C)COC(C)(OC4)c4ccc(cc4)C4(C)OCC(C)(COC(=O)c5ccccc5C(=O)OCC5(C)COC(C)(OC5)c5ccc(cc5)C(C)(OC1)OC2)CO4)CO3.
What is the InChIKey of 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone?
The InChIKey is IDTHWLLTKSNUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H96O24/c1-73-37-91-67(85)61-19-13-14-20-62(61)68(86)92-38-74(2)45-101-81(9,102-46-74)57-29-31-58(32-30-57)82(10)103-49-77(5,50-104-82)41-95-71(89)65-23-17-18-24-66(65)72(90)96-42-78(6)53-107-84(12,108-54-78)60-35-33-59(34-36-60)83(11)105-51-76(4,52-106-83)40-94-70(88)64-22-16-15-21-63(64)69(87)93-39-75(3)47-99-80(8,100-48-75)56-27-25-55(26-28-56)79(7,97-43-73)98-44-73/h13-36H,37-54H2,1-12H3.
What are the key properties of 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone?
2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone has a molecular weight of 1489.67 g/mol, XLogP of 12.50, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,18,21,26,29,42,45,50,53,66,69-dodecamethyl-3,7,16,20,27,31,40,44,51,55,64,68,75,78,81,84,87,90-octadecaoxatridecacyclo[68.2.2.22,5.218,21.222,25.226,29.242,45.246,49.250,53.266,69.09,14.033,38.057,62]nonaconta-1(73),9,11,13,22,24,33,35,37,46(80),47,49(79),57,59,61,70(74),71,85-octadecaene-8,15,32,39,56,63-hexone is sourced from PubChem (CID 101341151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).