m141
  Mrv1572012091511322D          

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M  END
> <DATABASE_ID>
M2MDB002326

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C75H138O17P2/c1-5-9-13-28-40-63-52-66(63)44-32-21-17-25-36-48-73(78)86-58-71(92-75(80)50-38-27-19-23-34-46-68-54-65(68)42-30-15-11-7-3)60-90-94(83,84)88-56-69(76)55-87-93(81,82)89-59-70(57-85-72(77)47-35-24-16-20-31-43-62-51-61(62)39-12-8-4)91-74(79)49-37-26-18-22-33-45-67-53-64(67)41-29-14-10-6-2/h61-71,76H,5-60H2,1-4H3,(H,81,82)(H,83,84)/t61?,62?,63?,64?,65?,66?,67?,68?,69-,70+,71+/m0/s1

> <INCHI_KEY>
CDSZFVGXBVNXSY-ARGLMTGASA-N

> <FORMULA>
C75H138O17P2

> <MOLECULAR_WEIGHT>
1373.86

> <EXACT_MASS>
1372.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
232

> <JCHEM_AVERAGE_POLARIZABILITY>
162.62874916662616

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

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
21.486954231333332

> <ALOGPS_LOGS>
-7.70

> <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

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
