12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene

C52H48O8 — CID 101060260

IUPAC12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
SMILESc1ccc2c3c(ccc2c1)OCCOCCOCCOc1ccc2ccccc2c1-c1c(ccc2ccccc12)OCCOCCOCCOc1ccc2ccccc2c1-3
InChIInChI=1S/C52H48O8/c1-5-13-41-37(9-1)17-21-45-49(41)50-42-14-6-2-10-38(42)18-22-46(50)58-34-30-54-27-28-56-32-36-60-48-24-20-40-12-4-8-16-44(40)52(48)51-43-15-7-3-11-39(43)19-23-47(51)59-35-31-55-26-25-53-29-33-57-45/h1-24H,25-36H2
InChIKeyYXHFFJNODUSIJX-UHFFFAOYSA-N
MW800.95 g/mol
LogP10.93
Rot. Bonds

About 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene

12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene (PubChem CID 101060260) has the molecular formula C52H48O8 and a molecular weight of 800.95 g/mol. Its IUPAC name is 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene.

Molecular Properties

Compound Name12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
PubChem CID101060260
Molecular FormulaC52H48O8
Molecular Weight800.95 g/mol
Exact Mass800.33
IUPAC Name12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
SMILESc1ccc2c3c(ccc2c1)OCCOCCOCCOc1ccc2ccccc2c1-c1c(ccc2ccccc12)OCCOCCOCCOc1ccc2ccccc2c1-3
InChIInChI=1S/C52H48O8/c1-5-13-41-37(9-1)17-21-45-49(41)50-42-14-6-2-10-38(42)18-22-46(50)58-34-30-54-27-28-56-32-36-60-48-24-20-40-12-4-8-16-44(40)52(48)51-43-15-7-3-11-39(43)19-23-47(51)59-35-31-55-26-25-53-29-33-57-45/h1-24H,25-36H2
InChIKeyYXHFFJNODUSIJX-UHFFFAOYSA-N
XLogP10.93
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.95
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene?
The IUPAC name of 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene (CID 101060260) is 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene.
What is the SMILES notation for 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene?
The canonical SMILES for 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene is c1ccc2c3c(ccc2c1)OCCOCCOCCOc1ccc2ccccc2c1-c1c(ccc2ccccc12)OCCOCCOCCOc1ccc2ccccc2c1-3.
What is the InChIKey of 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene?
The InChIKey is YXHFFJNODUSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48O8/c1-5-13-41-37(9-1)17-21-45-49(41)50-42-14-6-2-10-38(42)18-22-46(50)58-34-30-54-27-28-56-32-36-60-48-24-20-40-12-4-8-16-44(40)52(48)51-43-15-7-3-11-39(43)19-23-47(51)59-35-31-55-26-25-53-29-33-57-45/h1-24H,25-36H2.
What are the key properties of 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene?
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene has a molecular weight of 800.95 g/mol, XLogP of 10.93, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene is sourced from PubChem (CID 101060260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).