chempirical

Poly(oxy-1,2-ethanediyl), α-[6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-methoxy-

C45H88NO11PCAS 147867-65-0850.17 g/mol

Open in Covalent MOL file
OOOPOOHONHOOOOO
EsterEtherPhosphate

Properties

Molecular formula
C45H88NO11P
Molar mass
850.17 g/mol
Exact mass
849.6095 Da
logP
12.68Crippen estimate
Polar surface area
159.4 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
45

Identifiers

CAS number
147867-65-0
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC
InChIKey
ULSDQCPIMGVPAF-UHFFFAOYSA-N
InChI
InChI=1S/C45H88NO11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51)

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Names and synonyms

1 names
  • Poly(oxy-1,2-ethanediyl), α-[6-hydroxy-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-methoxy-, P-oxide

Work with Poly(oxy-1,2-ethanediyl), α-[6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-methoxy-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Poly(oxy-1,2-ethanediyl), α-[(9R)-6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-(carboxymethoxy)-, ammonium salt (1:1)474922-20-880 % similar Dspe-peg 2000 amine474922-26-479 % similar 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine1069-79-064 % similar Dipalmitoylphosphatidylethanolamine923-61-564 % similar Dimyristoylphosphatidylethanolamine998-07-264 % similar 1,2-Dioleoyl-sn-glycerophosphoethanolamine4004-05-159 % similar Peg-dmg160743-62-455 % similar Axona538-23-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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