m452
  Mrv1572012151517342D          

100100  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB002594

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C78H146O17P2/c1-5-9-13-17-20-23-26-29-31-34-37-40-43-48-54-60-75(80)88-66-73(94-77(82)61-55-49-44-41-38-35-32-30-27-24-21-18-14-10-6-2)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(67-89-76(81)59-53-47-42-39-36-33-28-25-22-19-15-11-7-3)95-78(83)62-56-50-45-46-52-58-71-63-70(71)57-51-16-12-8-4/h29-32,70-74,79H,5-28,33-69H2,1-4H3,(H,84,85)(H,86,87)/b31-29-,32-30-/t70?,71?,72-,73-,74-/m1/s1

> <INCHI_KEY>
HMNFTPNEPVSGLF-WHAAVESOSA-N

> <FORMULA>
C78H146O17P2

> <MOLECULAR_WEIGHT>
1417.957

> <EXACT_MASS>
1417.003527237

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
243

> <JCHEM_AVERAGE_POLARIZABILITY>
170.55262791182702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.01

> <JCHEM_LOGP>
24.433292033

> <ALOGPS_LOGS>
-7.40

> <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>
393.43289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
