17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one

C44H76O10 — CID 67678638

IUPAC17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
SMILESCCCCOC1CC23CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(OCCCC)(COC(=O)C(C)C(OC)C(C)C(O3)C1C)C(C)CC2C
InChIInChI=1S/C44H76O10/c1-12-15-21-47-34-25-43-20-19-41(10,54-43)35-17-18-42(14-3,51-35)39-28(5)24-33(50-39)36-27(4)23-29(6)44(53-36,49-22-16-13-2)26-48-40(45)32(9)37(46-11)31(8)38(52-43)30(34)7/h27-39H,12-26H2,1-11H3
InChIKeySJXTWVBHTLLTMD-UHFFFAOYSA-N
MW765.08 g/mol
LogP8.40
Rot. Bonds10

About 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one

17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one (PubChem CID 67678638) has the molecular formula C44H76O10 and a molecular weight of 765.08 g/mol. Its IUPAC name is 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one.

Molecular Properties

Compound Name17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
PubChem CID67678638
Molecular FormulaC44H76O10
Molecular Weight765.08 g/mol
Exact Mass764.54
IUPAC Name17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
SMILESCCCCOC1CC23CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(OCCCC)(COC(=O)C(C)C(OC)C(C)C(O3)C1C)C(C)CC2C
InChIInChI=1S/C44H76O10/c1-12-15-21-47-34-25-43-20-19-41(10,54-43)35-17-18-42(14-3,51-35)39-28(5)24-33(50-39)36-27(4)23-29(6)44(53-36,49-22-16-13-2)26-48-40(45)32(9)37(46-11)31(8)38(52-43)30(34)7/h27-39H,12-26H2,1-11H3
InChIKeySJXTWVBHTLLTMD-UHFFFAOYSA-N
XLogP8.40
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.08
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
The IUPAC name of 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one (CID 67678638) is 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one.
What is the SMILES notation for 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
The canonical SMILES for 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one is CCCCOC1CC23CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(OCCCC)(COC(=O)C(C)C(OC)C(C)C(O3)C1C)C(C)CC2C.
What is the InChIKey of 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
The InChIKey is SJXTWVBHTLLTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76O10/c1-12-15-21-47-34-25-43-20-19-41(10,54-43)35-17-18-42(14-3,51-35)39-28(5)24-33(50-39)36-27(4)23-29(6)44(53-36,49-22-16-13-2)26-48-40(45)32(9)37(46-11)31(8)38(52-43)30(34)7/h27-39H,12-26H2,1-11H3.
What are the key properties of 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one?
17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one has a molecular weight of 765.08 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,26-dibutoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one is sourced from PubChem (CID 67678638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).