m1652
  Mrv1572012151520232D          

 61 61  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB006642

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86O13P2/c1-4-5-6-24-29-39-33-40(39)30-25-20-16-14-18-21-26-31-43(46)53-36-42(37-56-59(51,52)55-35-41(45)34-54-58(48,49)50)57-44(47)32-27-22-17-13-11-9-7-8-10-12-15-19-23-28-38(2)3/h38-42,45H,4-37H2,1-3H3,(H,51,52)(H2,48,49,50)/t39?,40?,41-,42+/m0/s1

> <INCHI_KEY>
FGNCWRLPESINHY-IXDDWDRSSA-N

> <FORMULA>
C44H86O13P2

> <MOLECULAR_WEIGHT>
885.107

> <EXACT_MASS>
884.554366825

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.3070057266038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
12.544522869333333

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
231.82840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24525

> <GENERIC_NAME>
PGP(19:0cycv8c/19:iso)

$$$$