m561
  Mrv1572012151518002D          

102104  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB002808

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C80H148O17P2/c1-5-9-13-17-18-19-20-21-22-23-28-35-45-55-77(82)90-64-75(96-79(84)57-47-36-29-24-26-32-42-52-71-59-68(71)49-39-14-10-6-2)66-94-98(86,87)92-62-74(81)63-93-99(88,89)95-67-76(65-91-78(83)56-46-38-31-34-44-54-73-61-70(73)51-41-16-12-8-4)97-80(85)58-48-37-30-25-27-33-43-53-72-60-69(72)50-40-15-11-7-3/h19-20,68-76,81H,5-18,21-67H2,1-4H3,(H,86,87)(H,88,89)/b20-19-/t68?,69?,70?,71?,72?,73?,74-,75+,76+/m0/s1

> <INCHI_KEY>
XUGSNYWRAOIFIQ-CCVXERAJSA-N

> <FORMULA>
C80H148O17P2

> <MOLECULAR_WEIGHT>
1443.995

> <EXACT_MASS>
1443.019177302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
247

> <JCHEM_AVERAGE_POLARIZABILITY>
173.4960444632266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
24.126700939666662

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <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>
397.7043

> <JCHEM_ROTATABLE_BOND_COUNT>
78

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
