20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C45H59FO11 — CID 22889272

IUPAC20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)c1ccc(F)cc1)C8OC)OC7C6O3)C5O4
InChIInChI=1S/C45H59FO11/c1-22-15-28-9-11-33-23(2)16-30(50-33)13-14-45-21-38-41(56-45)42-43(55-38)44(57-45)40-34(54-42)12-10-29(52-40)17-27(47)18-31-36(20-35(51-28)24(22)3)53-37(39(31)49-4)19-32(48)25-5-7-26(46)8-6-25/h5-8,22,28-44,48H,2-3,9-21H2,1,4H3
InChIKeyPYFRPUBHOCWWRB-UHFFFAOYSA-N
MW794.95 g/mol
LogP5.99
Rot. Bonds4

About 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 22889272) has the molecular formula C45H59FO11 and a molecular weight of 794.95 g/mol. Its IUPAC name is 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

Compound Name20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
PubChem CID22889272
Molecular FormulaC45H59FO11
Molecular Weight794.95 g/mol
Exact Mass794.40
IUPAC Name20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)c1ccc(F)cc1)C8OC)OC7C6O3)C5O4
InChIInChI=1S/C45H59FO11/c1-22-15-28-9-11-33-23(2)16-30(50-33)13-14-45-21-38-41(56-45)42-43(55-38)44(57-45)40-34(54-42)12-10-29(52-40)17-27(47)18-31-36(20-35(51-28)24(22)3)53-37(39(31)49-4)19-32(48)25-5-7-26(46)8-6-25/h5-8,22,28-44,48H,2-3,9-21H2,1,4H3
InChIKeyPYFRPUBHOCWWRB-UHFFFAOYSA-N
XLogP5.99
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The IUPAC name of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 22889272) is 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.
What is the SMILES notation for 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The canonical SMILES for 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)c1ccc(F)cc1)C8OC)OC7C6O3)C5O4.
What is the InChIKey of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The InChIKey is PYFRPUBHOCWWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59FO11/c1-22-15-28-9-11-33-23(2)16-30(50-33)13-14-45-21-38-41(56-45)42-43(55-38)44(57-45)40-34(54-42)12-10-29(52-40)17-27(47)18-31-36(20-35(51-28)24(22)3)53-37(39(31)49-4)19-32(48)25-5-7-26(46)8-6-25/h5-8,22,28-44,48H,2-3,9-21H2,1,4H3.
What are the key properties of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 794.95 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 22889272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).