m461
  Mrv1572012151517352D          

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M  END
> <DATABASE_ID>
M2MDB002609

> <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)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C72H138O17P2/c1-5-9-13-17-20-23-26-28-31-34-37-42-48-54-70(75)83-61-68(89-72(77)56-50-44-39-40-46-52-65-57-64(65)51-45-16-12-8-4)63-87-91(80,81)85-59-66(73)58-84-90(78,79)86-62-67(60-82-69(74)53-47-41-36-33-30-25-22-19-15-11-7-3)88-71(76)55-49-43-38-35-32-29-27-24-21-18-14-10-6-2/h64-68,73H,5-63H2,1-4H3,(H,78,79)(H,80,81)/t64?,65?,66-,67-,68-/m1/s1

> <INCHI_KEY>
BFCIIDAKTBIJPY-IZFXDSFASA-N

> <FORMULA>
C72H138O17P2

> <MOLECULAR_WEIGHT>
1337.827

> <EXACT_MASS>
1336.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
161.31353862776479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-3-(hexadecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
22.489723356333332

> <ALOGPS_LOGS>
-7.31

> <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>
363.59370000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-3-(hexadecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
