m27
  Mrv1572012081519172D          

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M  END
> <DATABASE_ID>
M2MDB002089

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C75H138O17P2/c1-5-9-13-29-41-65-53-67(65)45-31-21-16-15-17-25-35-47-72(77)85-57-70(91-75(80)50-38-28-20-24-34-46-68-54-66(68)42-30-14-10-6-2)59-89-93(81,82)87-55-69(76)56-88-94(83,84)90-60-71(92-74(79)49-37-27-19-23-33-44-64-52-62(64)40-12-8-4)58-86-73(78)48-36-26-18-22-32-43-63-51-61(63)39-11-7-3/h61-71,76H,5-60H2,1-4H3,(H,81,82)(H,83,84)/t61?,62?,63?,64?,65?,66?,67?,68?,69-,70-,71-/m1/s1

> <INCHI_KEY>
YWRBNJZCBZEEFG-YZKFVJAUSA-N

> <FORMULA>
C75H138O17P2

> <MOLECULAR_WEIGHT>
1373.86

> <EXACT_MASS>
1372.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
232

> <JCHEM_AVERAGE_POLARIZABILITY>
162.80423251962216

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

> <JCHEM_LOGP>
21.486954231333332

> <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>
371.67569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$
