m839
  Mrv1572012151519252D          

102104  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003354

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C80H150O17P2/c1-5-9-13-17-18-19-20-21-22-23-28-36-47-57-79(84)96-76(65-91-78(83)56-46-38-31-34-44-54-73-61-70(73)51-41-16-12-8-4)67-95-99(88,89)93-63-74(81)62-92-98(86,87)94-66-75(97-80(85)58-48-37-30-25-27-33-43-53-72-60-69(72)50-40-15-11-7-3)64-90-77(82)55-45-35-29-24-26-32-42-52-71-59-68(71)49-39-14-10-6-2/h68-76,81H,5-67H2,1-4H3,(H,86,87)(H,88,89)/t68?,69?,70?,71?,72?,73?,74-,75+,76+/m0/s1

> <INCHI_KEY>
SAUYIMCPCBHZER-KLMDMNHKSA-N

> <FORMULA>
C80H150O17P2

> <MOLECULAR_WEIGHT>
1446.011

> <EXACT_MASS>
1445.034827366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
174.540057928366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
24.48862259633333

> <ALOGPS_LOGS>
-7.71

> <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>
396.5877

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
