Cas no 213388-41-1 (chiro-Inositol,1-deoxy-, 5-[hydrogen [(3R)-3-methoxy-4-(octadecyloxy)butyl]phosphate] (9CI))

chiro-Inositol,1-deoxy-, 5-[hydrogen [(3R)-3-methoxy-4-(octadecyloxy)butyl]phosphate] (9CI) structure
213388-41-1 structure
Product Name:chiro-Inositol,1-deoxy-, 5-[hydrogen [(3R)-3-methoxy-4-(octadecyloxy)butyl]phosphate] (9CI)
CAS No:213388-41-1
MF:C28H57O10P
MW:584.71995139122
CID:279304
PubChem ID:399457
Update Time:2025-04-19

chiro-Inositol,1-deoxy-, 5-[hydrogen [(3R)-3-methoxy-4-(octadecyloxy)butyl]phosphate] (9CI) Chemical and Physical Properties

Names and Identifiers

    • chiro-Inositol,1-deoxy-, 5-[hydrogen [(3R)-3-methoxy-4-(octadecyloxy)butyl]phosphate] (9CI)
    • NSC-710297
    • 253440-95-8
    • D-3-Deoxyphosphatidylinositol Ether Lipid
    • 4402R6R78D
    • NCI60_040266
    • OMDPI
    • UNII-4402R6R78D
    • NSC710297
    • NCI60_038812
    • 1-((1-o-Octadecyl-2-O-methyl-sn-glycerophospho)-1D-3-deoxy-myo-inositol
    • D-Myo-inositol, 3-deoxy-, 1-((2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate)
    • PX-316
    • 213388-41-1
    • BDBM50338967
    • SCHEMBL21827058
    • Phosphoric acid,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl ester
    • CHEMBL1685066
    • D-myo-Inositol, 3-deoxy-, 1-[(2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate]
    • [(2R)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl] hydrogen phosphate
    • (R)-2-methoxy-3-(octadecyloxy)propyl ((1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl) hydrogen phosphate
    • chiro-Inositol, 5-[hydrogen [(3R)-3-methoxy-4-(octadecyloxy)butyl]phosphate]
    • DTXSID801125833
    • Inchi： 1S/C28H57O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-23(35-2)22-37-39(33,34)38-28-25(30)20-24(29)26(31)27(28)32/h23-32H,3-22H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27-,28-/m1/s1
    • InChI Key： GJZGRYXGQBWBEB-AVMFAVRISA-N
    • SMILES： P(=O)(O)(OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O

Computed Properties

  • Exact Mass: 584.36911
  • Monoisotopic Mass: 584.36893501g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 25
  • Complexity: 625
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.3
  • Topological Polar Surface Area: 155?2

Experimental Properties

  • Density: 1.15
  • Boiling Point: 682.7°Cat760mmHg
  • Flash Point: 366.7°C
  • Refractive Index: 1.506
  • PSA: 155.14

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