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

C48H80O20 — CID 18784255

IUPAC2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
SMILESc1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C48H80O20/c1-2-6-46-45(5-1)65-41-37-61-33-29-57-25-21-53-17-13-49-9-10-51-15-19-55-23-27-59-31-35-63-39-43-67-47-7-3-4-8-48(47)68-44-40-64-36-32-60-28-24-56-20-16-52-12-11-50-14-18-54-22-26-58-30-34-62-38-42-66-46/h1-8H,9-44H2
InChIKeyDVKBWCYCBXSTQZ-UHFFFAOYSA-N
MW977.15 g/mol
LogP3.18
Rot. Bonds

About 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

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 (PubChem CID 18784255) has the molecular formula C48H80O20 and a molecular weight of 977.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
PubChem CID18784255
Molecular FormulaC48H80O20
Molecular Weight977.15 g/mol
Exact Mass976.52
IUPAC Name2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
SMILESc1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C48H80O20/c1-2-6-46-45(5-1)65-41-37-61-33-29-57-25-21-53-17-13-49-9-10-51-15-19-55-23-27-59-31-35-63-39-43-67-47-7-3-4-8-48(47)68-44-40-64-36-32-60-28-24-56-20-16-52-12-11-50-14-18-54-22-26-58-30-34-62-38-42-66-46/h1-8H,9-44H2
InChIKeyDVKBWCYCBXSTQZ-UHFFFAOYSA-N
XLogP3.18
TPSA184.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.15
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

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
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
(6Z)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),6,18,20-tetraene
CID 163774799
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
CID 122228400
9,9,10,10-tetramethyl-2,5,8,11,14,17-hexaoxa-9,10-disilabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 139169771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO2.
What is the InChIKey of 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?
The InChIKey is DVKBWCYCBXSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80O20/c1-2-6-46-45(5-1)65-41-37-61-33-29-57-25-21-53-17-13-49-9-10-51-15-19-55-23-27-59-31-35-63-39-43-67-47-7-3-4-8-48(47)68-44-40-64-36-32-60-28-24-56-20-16-52-12-11-50-14-18-54-22-26-58-30-34-62-38-42-66-46/h1-8H,9-44H2.
What are the key properties of 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?
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 has a molecular weight of 977.15 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18784255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).