m354
  Mrv1572012151514272D          

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M  END
> <DATABASE_ID>
M2MDB002412

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C74H138O17P2/c1-5-9-13-16-17-18-19-20-21-22-23-30-39-49-71(76)84-58-69(90-73(78)51-41-32-25-28-36-46-63-53-62(63)43-12-8-4)60-88-92(80,81)86-56-68(75)57-87-93(82,83)89-61-70(91-74(79)52-42-33-26-29-38-48-67-55-65(67)45-35-15-11-7-3)59-85-72(77)50-40-31-24-27-37-47-66-54-64(66)44-34-14-10-6-2/h62-70,75H,5-61H2,1-4H3,(H,80,81)(H,82,83)/t62?,63?,64?,65?,66?,67?,68-,69+,70+/m0/s1

> <INCHI_KEY>
CFGUHYMGPAHPCV-TWTFLSDRSA-N

> <FORMULA>
C74H138O17P2

> <MOLECULAR_WEIGHT>
1361.849

> <EXACT_MASS>
1360.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
231

> <JCHEM_AVERAGE_POLARIZABILITY>
162.3317108755329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.62

> <JCHEM_LOGP>
21.82121060633333

> <ALOGPS_LOGS>
-7.64

> <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>
368.9817

> <JCHEM_ROTATABLE_BOND_COUNT>
73

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
