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114275-42-2

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Basic Information
CAS No.: 114275-42-2
Name: (2S,3R,4E)-2-Azido-3-(tert-butyldimethylsilyl)-1-pivaloyl-erythro-sphingosine
Molecular Structure:
Molecular Structure of 114275-42-2 ((2S,3R,4E)-2-Azido-3-(tert-butyldimethylsilyl)-1-pivaloyl-erythro-sphingosine)
Formula: C29H57N3O3Si
Molecular Weight: 523.87
Synonyms: (2S,3R,4E)-2-Azido-3-(TBDMS)-1-pivaloyl-erythro-sphingosine;[(E,2S,3R)-2-Azido-3-[tert-butyl(dimethyl)silyl]oxy-octadec-4-enyl] 2,2-dimethylpropanoate;
Appearance: Colourless oil
PSA: 85.28000
LogP: 9.35506
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Specification

The (2S,3R,4E)-2-Azido-3-(tert-butyldimethylsilyl)-1-pivaloyl-erythro-sphingosine, with the CAS registry number 114275-42-2, is also known as (2S,3R,4E)-2-Azido-3-(TBDMS)-1-pivaloyl-erythro-sphingosine. This chemical's molecular formula is C29H57N3O3Si and molecular weight is 523.87. What's more, its systematic name is [(E,2S,3R)-2-Azido-3-[tert-butyl(dimethyl)silyl]oxy-octadec-4-enyl] 2,2-dimethylpropanoate and it belongs to the product categories of Mixed Fatty Acids; Fatty Acid Derivatives & Lipids; Glycerols; Inhibitors; Protein Kinase Inhibitors and Activators.

Physical properties of (2S,3R,4E)-2-Azido-3-(tert-butyldimethylsilyl)-1-pivaloyl-erythro-sphingosine are: (1)ACD/LogP: 11.76; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.761; (4)ACD/LogD (pH 7.4): 11.761; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 47.89 ?2.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)C(C)(C)C)N=[N+]=[N-])O[Si](C)(C)C(C)(C)C
(2)InChI: InChI=1/C29H57N3O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(35-36(8,9)29(5,6)7)25(31-32-30)24-34-27(33)28(2,3)4/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+/t25-,26+/m0/s1
(3)InChIKey: DFUOSUDIKSYZMW-AMGHMTOGSA-N