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

C47H63FO12 — CID 18716238

IUPAC20-[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
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CO)OCc1ccc(F)cc1)C8OC)OC7C6O3)C5O4
InChIInChI=1S/C47H63FO12/c1-24-15-30-9-11-35-25(2)16-32(53-35)13-14-47-21-40-43(59-47)44-45(58-40)46(60-47)42-36(57-44)12-10-31(55-42)17-29(50)18-34-38(20-37(54-30)26(24)3)56-39(41(34)51-4)19-33(22-49)52-23-27-5-7-28(48)8-6-27/h5-8,24,30-46,49H,2-3,9-23H2,1,4H3
InChIKeyRRGDPKKFGBLRRQ-UHFFFAOYSA-N
MW839.01 g/mol
LogP5.84
Rot. Bonds7

About 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

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 (PubChem CID 18716238) has the molecular formula C47H63FO12 and a molecular weight of 839.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-[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
PubChem CID18716238
Molecular FormulaC47H63FO12
Molecular Weight839.01 g/mol
Exact Mass838.43
IUPAC Name20-[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
SMILESC=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CO)OCc1ccc(F)cc1)C8OC)OC7C6O3)C5O4
InChIInChI=1S/C47H63FO12/c1-24-15-30-9-11-35-25(2)16-32(53-35)13-14-47-21-40-43(59-47)44-45(58-40)46(60-47)42-36(57-44)12-10-31(55-42)17-29(50)18-34-38(20-37(54-30)26(24)3)56-39(41(34)51-4)19-33(22-49)52-23-27-5-7-28(48)8-6-27/h5-8,24,30-46,49H,2-3,9-23H2,1,4H3
InChIKeyRRGDPKKFGBLRRQ-UHFFFAOYSA-N
XLogP5.84
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-azido-2-phenylmethoxypropyl]-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 53317626
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-(4-fluorobenzoyl)oxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155567736
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538545
[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,32S,33S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl] 4-methylbenzenesulfonate
CID 44396016
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155533205
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)-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(CO)OCc1ccc(F)cc1)C8OC)OC7C6O3)C5O4.
What is the InChIKey of 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?
The InChIKey is RRGDPKKFGBLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63FO12/c1-24-15-30-9-11-35-25(2)16-32(53-35)13-14-47-21-40-43(59-47)44-45(58-40)46(60-47)42-36(57-44)12-10-31(55-42)17-29(50)18-34-38(20-37(54-30)26(24)3)56-39(41(34)51-4)19-33(22-49)52-23-27-5-7-28(48)8-6-27/h5-8,24,30-46,49H,2-3,9-23H2,1,4H3.
What are the key properties of 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?
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 has a molecular weight of 839.01 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18716238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).