20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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

C45H59FO10 — CID 18716243

IUPAC20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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)C8C)OC7C6O3)C5O4
InChIInChI=1S/C45H59FO10/c1-22-15-29-9-11-34-23(2)16-31(49-34)13-14-45-21-39-41(55-45)42-43(54-39)44(56-45)40-35(53-42)12-10-30(51-40)17-28(47)18-32-25(4)36(52-38(32)20-37(50-29)24(22)3)19-33(48)26-5-7-27(46)8-6-26/h5-8,22,25,29-44,48H,2-3,9-21H2,1,4H3
InChIKeyGBLSLADZAXPTQF-UHFFFAOYSA-N
MW778.95 g/mol
LogP6.61
Rot. Bonds3

About 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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]-14,21-dimethyl-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 18716243) has the molecular formula C45H59FO10 and a molecular weight of 778.95 g/mol. Its IUPAC name is 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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]-14,21-dimethyl-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 CID18716243
Molecular FormulaC45H59FO10
Molecular Weight778.95 g/mol
Exact Mass778.41
IUPAC Name20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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)C8C)OC7C6O3)C5O4
InChIInChI=1S/C45H59FO10/c1-22-15-29-9-11-34-23(2)16-31(49-34)13-14-45-21-39-41(55-45)42-43(54-39)44(56-45)40-35(53-42)12-10-30(51-40)17-28(47)18-32-25(4)36(52-38(32)20-37(50-29)24(22)3)19-33(48)26-5-7-27(46)8-6-26/h5-8,22,25,29-44,48H,2-3,9-21H2,1,4H3
InChIKeyGBLSLADZAXPTQF-UHFFFAOYSA-N
XLogP6.61
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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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Related Compounds

20-[3-[(4-Fluorophenyl)methoxy]-2-hydroxypropyl]-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 18716237
20-[2-[(4-Fluorophenyl)methoxy]-3-hydroxypropyl]-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 18716238
1-[2-[(6-Ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 18716253
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
Methyl 7-[2-[5-ethyl-5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-(4-fluorophenyl)-6-methoxy-5-methyl-4-oxooctanoate
CID 160183914
2-[6-[[2-[5-[5-[4-[(4-Fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid
CID 9811603
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-[(4-fluorophenyl)methoxy]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 10373067
(2R)-2-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S)-4-[(4-fluorophenyl)methoxy]-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-2-hydroxy-4,5-dimethoxy-3,5-dimethyloxan-2-yl]-2-hydroxyacetic acid
CID 11457286
(2-fluorophenyl)methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
CID 101593918
Salinomycin benzyl ester
CID 71626663
Monensin benzyl ester
CID 101593917
(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 122545252

Frequently Asked Questions

What is the IUPAC name of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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]-14,21-dimethyl-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 18716243) is 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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]-14,21-dimethyl-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]-14,21-dimethyl-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)C8C)OC7C6O3)C5O4.
What is the InChIKey of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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 GBLSLADZAXPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59FO10/c1-22-15-29-9-11-34-23(2)16-31(49-34)13-14-45-21-39-41(55-45)42-43(54-39)44(56-45)40-35(53-42)12-10-30(51-40)17-28(47)18-32-25(4)36(52-38(32)20-37(50-29)24(22)3)19-33(48)26-5-7-27(46)8-6-26/h5-8,22,25,29-44,48H,2-3,9-21H2,1,4H3.
What are the key properties of 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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]-14,21-dimethyl-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 778.95 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-(4-fluorophenyl)-2-hydroxyethyl]-14,21-dimethyl-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 18716243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).