3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene

C54H64O13 — CID 132552414

IUPAC3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
SMILESc1cc2c3c(c1)Cc1cccc4c1OCCOCCOc1ccccc1OCCOCCOc1c(cccc1Cc1cccc(c1OCCOCCOCCOCCOCCOCCO3)C4)C2
InChIInChI=1S/C54H64O13/c1-2-16-50-49(15-1)62-31-25-60-29-35-66-53-45-11-5-12-46(53)38-42-8-4-10-44-40-48-14-6-13-47(54(48)67-36-30-61-26-32-63-50)39-43-9-3-7-41(37-45)51(43)64-33-27-58-23-21-56-19-17-55-18-20-57-22-24-59-28-34-65-52(42)44/h1-16H,17-40H2
InChIKeyBKXLNNUKYDOXIQ-UHFFFAOYSA-N
MW921.09 g/mol
LogP7.48
Rot. Bonds

About 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene

3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene (PubChem CID 132552414) has the molecular formula C54H64O13 and a molecular weight of 921.09 g/mol. Its IUPAC name is 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene.

Molecular Properties

Compound Name3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
PubChem CID132552414
Molecular FormulaC54H64O13
Molecular Weight921.09 g/mol
Exact Mass920.43
IUPAC Name3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
SMILESc1cc2c3c(c1)Cc1cccc4c1OCCOCCOc1ccccc1OCCOCCOc1c(cccc1Cc1cccc(c1OCCOCCOCCOCCOCCOCCO3)C4)C2
InChIInChI=1S/C54H64O13/c1-2-16-50-49(15-1)62-31-25-60-29-35-66-53-45-11-5-12-46(53)38-42-8-4-10-44-40-48-14-6-13-47(54(48)67-36-30-61-26-32-63-50)39-43-9-3-7-41(37-45)51(43)64-33-27-58-23-21-56-19-17-55-18-20-57-22-24-59-28-34-65-52(42)44/h1-16H,17-40H2
InChIKeyBKXLNNUKYDOXIQ-UHFFFAOYSA-N
XLogP7.48
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.09
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene?
The IUPAC name of 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene (CID 132552414) is 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene.
What is the SMILES notation for 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene?
The canonical SMILES for 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene is c1cc2c3c(c1)Cc1cccc4c1OCCOCCOc1ccccc1OCCOCCOc1c(cccc1Cc1cccc(c1OCCOCCOCCOCCOCCOCCO3)C4)C2.
What is the InChIKey of 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene?
The InChIKey is BKXLNNUKYDOXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64O13/c1-2-16-50-49(15-1)62-31-25-60-29-35-66-53-45-11-5-12-46(53)38-42-8-4-10-44-40-48-14-6-13-47(54(48)67-36-30-61-26-32-63-50)39-43-9-3-7-41(37-45)51(43)64-33-27-58-23-21-56-19-17-55-18-20-57-22-24-59-28-34-65-52(42)44/h1-16H,17-40H2.
What are the key properties of 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene?
3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene has a molecular weight of 921.09 g/mol, XLogP of 7.48, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene is sourced from PubChem (CID 132552414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).