m858
  Mrv1572012151519342D          

103106  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003373

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C81H150O17P2/c1-5-9-13-33-45-67-57-71(67)49-37-25-19-17-21-29-43-55-80(85)97-76(63-91-78(83)53-41-31-23-27-39-51-73-59-69(73)47-35-15-11-7-3)65-95-99(87,88)93-61-75(82)62-94-100(89,90)96-66-77(64-92-79(84)54-42-32-24-28-40-52-74-60-70(74)48-36-16-12-8-4)98-81(86)56-44-30-22-18-20-26-38-50-72-58-68(72)46-34-14-10-6-2/h67-77,82H,5-66H2,1-4H3,(H,87,88)(H,89,90)/t67?,68?,69?,70?,71?,72?,73?,74?,75?,76-,77-/m1/s1

> <INCHI_KEY>
JIEULRSJXQBPPA-VXVRCUBDSA-N

> <FORMULA>
C81H150O17P2

> <MOLECULAR_WEIGHT>
1458.022

> <EXACT_MASS>
1457.034827366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
175.5338670742613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
24.15436622133333

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
399.28169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
78

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
