20-(3,3-difluoro-2,4-dihydroxybutyl)-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

C41H58F2O12 — CID 22889275

IUPAC20-(3,3-difluoro-2,4-dihydroxybutyl)-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)C(F)(F)CO)C8OC)OC7C6O3)C5O4
InChIInChI=1S/C41H58F2O12/c1-19-11-23-5-7-27-20(2)12-25(48-27)9-10-40-17-32-36(54-40)37-38(53-32)39(55-40)35-28(52-37)8-6-24(50-35)13-22(45)14-26-30(15-29(49-23)21(19)3)51-31(34(26)47-4)16-33(46)41(42,43)18-44/h19,23-39,44,46H,2-3,5-18H2,1,4H3
InChIKeyFQYVRTVKJUJYIQ-UHFFFAOYSA-N
MW780.90 g/mol
LogP4.11
Rot. Bonds5

About 20-(3,3-difluoro-2,4-dihydroxybutyl)-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-(3,3-difluoro-2,4-dihydroxybutyl)-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 22889275) has the molecular formula C41H58F2O12 and a molecular weight of 780.90 g/mol. Its IUPAC name is 20-(3,3-difluoro-2,4-dihydroxybutyl)-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-(3,3-difluoro-2,4-dihydroxybutyl)-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 CID22889275
Molecular FormulaC41H58F2O12
Molecular Weight780.90 g/mol
Exact Mass780.39
IUPAC Name20-(3,3-difluoro-2,4-dihydroxybutyl)-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)C(F)(F)CO)C8OC)OC7C6O3)C5O4
InChIInChI=1S/C41H58F2O12/c1-19-11-23-5-7-27-20(2)12-25(48-27)9-10-40-17-32-36(54-40)37-38(53-32)39(55-40)35-28(52-37)8-6-24(50-35)13-22(45)14-26-30(15-29(49-23)21(19)3)51-31(34(26)47-4)16-33(46)41(42,43)18-44/h19,23-39,44,46H,2-3,5-18H2,1,4H3
InChIKeyFQYVRTVKJUJYIQ-UHFFFAOYSA-N
XLogP4.11
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 20-(3,3-difluoro-2,4-dihydroxybutyl)-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-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 118258597
(31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 59952653
20-(2,4-dihydroxybutyl)-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 18716232
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2R)-3-amino-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 171390035
(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-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 89191585
(1S,3S,6S,9S,14R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-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 154993872
(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(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 59916234
sodium;20-(2-hydroxybutyl)-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-hydroxy-3-iodopropyl)-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;iodide
CID 161107665
(3S,9S,18S,20R,21R,31R,36S)-20-(2-hydroxy-3-nitropropyl)-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 130341394
2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,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]acetic acid
CID 139543788
(3S)-20-(3-amino-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;methanesulfonic acid
CID 146158903
tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,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]carbamate
CID 156531913

Frequently Asked Questions

What is the IUPAC name of 20-(3,3-difluoro-2,4-dihydroxybutyl)-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-(3,3-difluoro-2,4-dihydroxybutyl)-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 22889275) is 20-(3,3-difluoro-2,4-dihydroxybutyl)-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-(3,3-difluoro-2,4-dihydroxybutyl)-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-(3,3-difluoro-2,4-dihydroxybutyl)-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)C(F)(F)CO)C8OC)OC7C6O3)C5O4.
What is the InChIKey of 20-(3,3-difluoro-2,4-dihydroxybutyl)-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 FQYVRTVKJUJYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58F2O12/c1-19-11-23-5-7-27-20(2)12-25(48-27)9-10-40-17-32-36(54-40)37-38(53-32)39(55-40)35-28(52-37)8-6-24(50-35)13-22(45)14-26-30(15-29(49-23)21(19)3)51-31(34(26)47-4)16-33(46)41(42,43)18-44/h19,23-39,44,46H,2-3,5-18H2,1,4H3.
What are the key properties of 20-(3,3-difluoro-2,4-dihydroxybutyl)-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-(3,3-difluoro-2,4-dihydroxybutyl)-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 780.90 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3,3-difluoro-2,4-dihydroxybutyl)-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 22889275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).