m445
  Mrv1572012151517342D          

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M  END
> <DATABASE_ID>
M2MDB002572

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C74H142O17P2/c1-5-9-13-17-20-23-26-28-31-34-39-44-50-56-72(77)85-63-70(91-74(79)58-52-46-41-36-37-42-48-54-67-59-66(67)53-47-16-12-8-4)65-89-93(82,83)87-61-68(75)60-86-92(80,81)88-64-69(62-84-71(76)55-49-43-38-33-30-25-22-19-15-11-7-3)90-73(78)57-51-45-40-35-32-29-27-24-21-18-14-10-6-2/h66-70,75H,5-65H2,1-4H3,(H,80,81)(H,82,83)/t66?,67?,68-,69-,70-/m1/s1

> <INCHI_KEY>
DUGMSLRJJIKVHZ-NDUGWDHISA-N

> <FORMULA>
C74H142O17P2

> <MOLECULAR_WEIGHT>
1365.881

> <EXACT_MASS>
1364.972227108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
235

> <JCHEM_AVERAGE_POLARIZABILITY>
165.4706551315703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-3-(hexadecanoyloxy)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.87

> <JCHEM_LOGP>
23.378860686333333

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
372.79570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-3-(hexadecanoyloxy)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
