m127
  Mrv1572012091511322D          

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M  END
> <DATABASE_ID>
M2MDB002288

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C76H142O17P2/c1-5-9-13-16-17-18-19-20-25-32-41-51-73(78)86-60-71(92-75(80)53-43-33-26-21-23-29-38-49-68-56-66(68)46-36-14-10-6-2)62-90-94(82,83)88-58-70(77)59-89-95(84,85)91-63-72(61-87-74(79)52-42-35-28-31-40-48-65-55-64(65)45-12-8-4)93-76(81)54-44-34-27-22-24-30-39-50-69-57-67(69)47-37-15-11-7-3/h64-72,77H,5-63H2,1-4H3,(H,82,83)(H,84,85)/t64?,65?,66?,67?,68?,69?,70-,71-,72-/m1/s1

> <INCHI_KEY>
WSGQHDWQGQMNGX-SGTWPQBJSA-N

> <FORMULA>
C76H142O17P2

> <MOLECULAR_WEIGHT>
1389.903

> <EXACT_MASS>
1388.972227108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
237

> <JCHEM_AVERAGE_POLARIZABILITY>
166.51765434962738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
22.71034793633333

> <ALOGPS_LOGS>
-7.65

> <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>
378.1837

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
