Mrv1572004261610042D          

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 59 23  1  0  0  0  0
 60 24  1  0  0  0  0
 38 61  1  1  0  0  0
M  CHG  2  41   1  45  -1
M  END
> <DATABASE_ID>
CHEM037550

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C([H])=C(/[H])CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h8,10,13-16,19-20,23-24,38H,6-7,9,11-12,17-18,21-22,25-37H2,1-5H3/b10-8+,15-13+,16-14+,20-19+,24-23+/t38-/m1/s1

> <INCHI_KEY>
QDKAPSZFNPPDNB-CBIIBIIKSA-N

> <FORMULA>
C40H70NO8P

> <MOLECULAR_WEIGHT>
723.973

> <EXACT_MASS>
723.483905216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.23409970740141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.304188095861589

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
221.44810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

$$$$