m46
  Mrv1572012091514062D          

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M  END
> <DATABASE_ID>
M2MDB004069

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H75O11P/c1-3-5-7-9-10-11-14-17-21-25-35(41)28-39(44)50-37(32-49-51(45,46)48-30-36(42)29-40)31-47-38(43)26-22-18-15-12-13-16-20-24-34-27-33(34)23-19-8-6-4-2/h33-37,40-42H,3-32H2,1-2H3,(H,45,46)/t33?,34?,35?,36-,37+/m0/s1

> <INCHI_KEY>
JQEHUVTWHXQZNT-HCUBPOFMSA-N

> <FORMULA>
C39H75O11P

> <MOLECULAR_WEIGHT>
750.992

> <EXACT_MASS>
750.504700233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.03215319740136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
9.371984077333334

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622641796894055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
199.5184

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
