m187
  Mrv1572012151513452D          

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M  END
> <DATABASE_ID>
M2MDB002056

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C69H126O17P2/c1-5-9-33-55-45-59(55)37-25-17-13-21-29-41-66(71)79-51-64(85-68(73)43-31-23-15-19-27-39-61-47-57(61)35-11-7-3)53-83-87(75,76)81-49-63(70)50-82-88(77,78)84-54-65(86-69(74)44-32-24-16-20-28-40-62-48-58(62)36-12-8-4)52-80-67(72)42-30-22-14-18-26-38-60-46-56(60)34-10-6-2/h55-65,70H,5-54H2,1-4H3,(H,75,76)(H,77,78)/t55?,56?,57?,58?,59?,60?,61?,62?,63?,64-,65-/m1/s1

> <INCHI_KEY>
JWURXJVVCZAQDD-QGLNOFOZSA-N

> <FORMULA>
C69H126O17P2

> <MOLECULAR_WEIGHT>
1289.698

> <EXACT_MASS>
1288.847026593

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
214

> <JCHEM_AVERAGE_POLARIZABILITY>
150.14417534736722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
18.81954224133333

> <ALOGPS_LOGS>
-7.33

> <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>
344.0697

> <JCHEM_ROTATABLE_BOND_COUNT>
66

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
