14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene

C56H70O18 — CID 11491620

IUPAC14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
SMILESc1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccccc3OCc3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc1OCCOCCOCCO2
InChIInChI=1S/C56H70O18/c1-3-9-49-47(7-1)65-33-25-57-17-19-61-29-37-69-53-15-13-45(41-55(53)71-39-31-63-23-21-59-27-35-67-49)43-73-51-11-5-6-12-52(51)74-44-46-14-16-54-56(42-46)72-40-32-64-24-22-60-28-36-68-50-10-4-2-8-48(50)66-34-26-58-18-20-62-30-38-70-54/h1-16,41-42H,17-40,43-44H2
InChIKeyHJXYXZKDCSPYKU-UHFFFAOYSA-N
MW1031.16 g/mol
LogP7.44
Rot. Bonds6

About 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene

14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene (PubChem CID 11491620) has the molecular formula C56H70O18 and a molecular weight of 1031.16 g/mol. Its IUPAC name is 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene.

Molecular Properties

Compound Name14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
PubChem CID11491620
Molecular FormulaC56H70O18
Molecular Weight1031.16 g/mol
Exact Mass1030.46
IUPAC Name14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
SMILESc1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccccc3OCc3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc1OCCOCCOCCO2
InChIInChI=1S/C56H70O18/c1-3-9-49-47(7-1)65-33-25-57-17-19-61-29-37-69-53-15-13-45(41-55(53)71-39-31-63-23-21-59-27-35-67-49)43-73-51-11-5-6-12-52(51)74-44-46-14-16-54-56(42-46)72-40-32-64-24-22-60-28-36-68-50-10-4-2-8-48(50)66-34-26-58-18-20-62-30-38-70-54/h1-16,41-42H,17-40,43-44H2
InChIKeyHJXYXZKDCSPYKU-UHFFFAOYSA-N
XLogP7.44
TPSA166.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.16
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene with MolForge

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Related Compounds

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CID 11791381
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
CID 102497456
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
triethyl 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl silicate
CID 101395255
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2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
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CID 43189048

Frequently Asked Questions

What is the IUPAC name of 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
The IUPAC name of 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene (CID 11491620) is 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene.
What is the SMILES notation for 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
The canonical SMILES for 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene is c1ccc2c(c1)OCCOCCOCCOc1ccc(COc3ccccc3OCc3ccc4c(c3)OCCOCCOCCOc3ccccc3OCCOCCOCCO4)cc1OCCOCCOCCO2.
What is the InChIKey of 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
The InChIKey is HJXYXZKDCSPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70O18/c1-3-9-49-47(7-1)65-33-25-57-17-19-61-29-37-69-53-15-13-45(41-55(53)71-39-31-63-23-21-59-27-35-67-49)43-73-51-11-5-6-12-52(51)74-44-46-14-16-54-56(42-46)72-40-32-64-24-22-60-28-36-68-50-10-4-2-8-48(50)66-34-26-58-18-20-62-30-38-70-54/h1-16,41-42H,17-40,43-44H2.
What are the key properties of 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene has a molecular weight of 1031.16 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene is sourced from PubChem (CID 11491620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).