m68
  Mrv1572012081519192D          

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M  END
> <DATABASE_ID>
M2MDB002165

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C71H130O17P2/c1-5-9-13-15-17-19-21-23-25-27-29-35-41-49-68(73)81-57-67(88-71(76)52-44-38-32-34-40-48-64-54-62(64)46-12-8-4)60-86-90(79,80)84-56-65(72)55-83-89(77,78)85-59-66(87-70(75)51-43-36-30-28-26-24-22-20-18-16-14-10-6-2)58-82-69(74)50-42-37-31-33-39-47-63-53-61(63)45-11-7-3/h19-22,61-67,72H,5-18,23-60H2,1-4H3,(H,77,78)(H,79,80)/b21-19-,22-20-/t61?,62?,63?,64?,65-,66+,67+/m0/s1

> <INCHI_KEY>
UKYQVFMGZIEWCW-VUVUJTEUSA-N

> <FORMULA>
C71H130O17P2

> <MOLECULAR_WEIGHT>
1317.752

> <EXACT_MASS>
1316.878326722

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
220

> <JCHEM_AVERAGE_POLARIZABILITY>
154.0433030630425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
20.542486337999996

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
359.3188999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
