m42
  Mrv1572012081519182D          

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M  END
> <DATABASE_ID>
M2MDB002110

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C69H130O17P2/c1-5-9-13-15-17-19-21-22-24-26-28-34-42-50-69(74)86-65(56-80-67(72)48-40-36-30-32-38-46-62-52-60(62)44-12-8-4)58-84-88(77,78)82-54-63(70)53-81-87(75,76)83-57-64(85-68(73)49-41-33-27-25-23-20-18-16-14-10-6-2)55-79-66(71)47-39-35-29-31-37-45-61-51-59(61)43-11-7-3/h59-65,70H,5-58H2,1-4H3,(H,75,76)(H,77,78)/t59?,60?,61?,62?,63-,64-,65-/m1/s1

> <INCHI_KEY>
BSHORKKKDZGCAK-ZXBFYKBLSA-N

> <FORMULA>
C69H130O17P2

> <MOLECULAR_WEIGHT>
1293.73

> <EXACT_MASS>
1292.878326722

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
218

> <JCHEM_AVERAGE_POLARIZABILITY>
152.78571959808596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.42

> <JCHEM_LOGP>
20.37719232133333

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
347.88370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
