N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide

C49H87NO4Si2 — CID 123163546

IUPACN-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCCCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H87NO4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-36-41-46(52)50-44(42-51)47(54-56(10,11)49(5,6)7)45(53-55(8,9)48(2,3)4)40-35-29-27-28-32-37-43-38-33-31-34-39-43/h16-17,19-20,22-23,25-26,31,33-34,38-39,44-45,47,51H,12-15,18,21,24,27-30,32,35-37,40-42H2,1-11H3,(H,50,52)/t44-,45-,47-/m0/s1
InChIKeyNJHZBXAEXIYYNI-ZNSIVILSSA-N
MW810.41 g/mol
LogP13.97
Rot. Bonds30

About N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide

N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide (PubChem CID 123163546) has the molecular formula C49H87NO4Si2 and a molecular weight of 810.41 g/mol. Its IUPAC name is N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide
PubChem CID123163546
Molecular FormulaC49H87NO4Si2
Molecular Weight810.41 g/mol
Exact Mass809.62
IUPAC NameN-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCCCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H87NO4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-36-41-46(52)50-44(42-51)47(54-56(10,11)49(5,6)7)45(53-55(8,9)48(2,3)4)40-35-29-27-28-32-37-43-38-33-31-34-39-43/h16-17,19-20,22-23,25-26,31,33-34,38-39,44-45,47,51H,12-15,18,21,24,27-30,32,35-37,40-42H2,1-11H3,(H,50,52)/t44-,45-,47-/m0/s1
InChIKeyNJHZBXAEXIYYNI-ZNSIVILSSA-N
XLogP13.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.41
LogP ≤ 513.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide
CID 44563679
benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
CID 134852258
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
CID 134733932
N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen
CID 162163792
N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 140525745
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
CID 138141316
(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
CID 138154176
(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
CID 138187904
(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide?
The IUPAC name of N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide (CID 123163546) is N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide.
What is the SMILES notation for N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide?
The canonical SMILES for N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide is CCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCCCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide?
The InChIKey is NJHZBXAEXIYYNI-ZNSIVILSSA-N. The full InChI is InChI=1S/C49H87NO4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-36-41-46(52)50-44(42-51)47(54-56(10,11)49(5,6)7)45(53-55(8,9)48(2,3)4)40-35-29-27-28-32-37-43-38-33-31-34-39-43/h16-17,19-20,22-23,25-26,31,33-34,38-39,44-45,47,51H,12-15,18,21,24,27-30,32,35-37,40-42H2,1-11H3,(H,50,52)/t44-,45-,47-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide?
N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide has a molecular weight of 810.41 g/mol, XLogP of 13.97, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 123163546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).