m198
  Mrv1572012151513452D          

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M  END
> <DATABASE_ID>
M2MDB002074

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C74H136O17P2/c1-5-9-13-15-16-17-18-19-20-21-24-31-39-49-71(76)84-58-69(90-73(78)51-41-32-25-22-23-28-36-48-67-55-66(67)45-35-14-10-6-2)60-88-92(80,81)86-56-68(75)57-87-93(82,83)89-61-70(91-74(79)52-42-34-27-30-38-47-65-54-63(65)44-12-8-4)59-85-72(77)50-40-33-26-29-37-46-64-53-62(64)43-11-7-3/h17-18,62-70,75H,5-16,19-61H2,1-4H3,(H,80,81)(H,82,83)/b18-17-/t62?,63?,64?,65?,66?,67?,68-,69-,70-/m1/s1

> <INCHI_KEY>
HVZFORSCBUXNIQ-MNILBSILSA-N

> <FORMULA>
C74H136O17P2

> <MOLECULAR_WEIGHT>
1359.833

> <EXACT_MASS>
1358.925276915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
160.47397790173602

> <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-[(9Z)-hexadec-9-enoyloxy]-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
21.459288949666664

> <ALOGPS_LOGS>
-7.55

> <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>
370.0983

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2,3-bis({[8-(2-butylcyclopropyl)octanoyl]oxy})propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
