m438
  Mrv1572012151517332D          

101102  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB002561

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C79H148O17P2/c1-5-9-13-17-19-21-23-25-27-29-35-41-49-57-76(81)89-65-75(96-79(84)60-52-44-38-32-34-40-48-56-72-62-70(72)54-46-16-12-8-4)68-94-98(87,88)92-64-73(80)63-91-97(85,86)93-67-74(95-78(83)59-51-43-36-30-28-26-24-22-20-18-14-10-6-2)66-90-77(82)58-50-42-37-31-33-39-47-55-71-61-69(71)53-45-15-11-7-3/h22,24,69-75,80H,5-21,23,25-68H2,1-4H3,(H,85,86)(H,87,88)/b24-22-/t69?,70?,71?,72?,73-,74-,75-/m1/s1

> <INCHI_KEY>
WKFXEPPJKHRAJE-PHCSAXCCSA-N

> <FORMULA>
C79H148O17P2

> <MOLECULAR_WEIGHT>
1431.984

> <EXACT_MASS>
1431.019177302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
246

> <JCHEM_AVERAGE_POLARIZABILITY>
172.707717304682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
24.46095731466667

> <ALOGPS_LOGS>
-7.50

> <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>
395.0103

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
