m22
  Mrv1572012081519172D          

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M  END
> <DATABASE_ID>
M2MDB002084

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C73H134O17P2/c1-5-9-13-28-40-65-52-66(65)44-29-20-15-14-16-24-33-45-70(75)83-55-68(89-72(77)47-35-26-18-22-31-42-63-50-60(63)38-11-7-3)57-87-91(79,80)85-53-67(74)54-86-92(81,82)88-58-69(90-73(78)48-36-27-19-23-32-43-64-51-61(64)39-12-8-4)56-84-71(76)46-34-25-17-21-30-41-62-49-59(62)37-10-6-2/h59-69,74H,5-58H2,1-4H3,(H,79,80)(H,81,82)/t59?,60?,61?,62?,63?,64?,65?,66?,67-,68-,69-/m1/s1

> <INCHI_KEY>
XJIJVCRBFSTKBL-LIBIYUJJSA-N

> <FORMULA>
C73H134O17P2

> <MOLECULAR_WEIGHT>
1345.806

> <EXACT_MASS>
1344.909626851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
226

> <JCHEM_AVERAGE_POLARIZABILITY>
158.58450864377738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
20.59781690133333

> <ALOGPS_LOGS>
-7.62

> <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>
362.47369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
