m21
  Mrv1572012081519172D          

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M  END
> <DATABASE_ID>
M2MDB002083

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C71H132O17P2/c1-5-9-13-15-17-19-21-22-23-24-26-27-29-35-41-49-68(73)81-57-66(87-70(75)51-43-36-30-28-25-20-18-16-14-10-6-2)59-85-89(77,78)83-55-65(72)56-84-90(79,80)86-60-67(88-71(76)52-44-38-32-34-40-48-64-54-62(64)46-12-8-4)58-82-69(74)50-42-37-31-33-39-47-63-53-61(63)45-11-7-3/h22-23,61-67,72H,5-21,24-60H2,1-4H3,(H,77,78)(H,79,80)/b23-22-/t61?,62?,63?,64?,65-,66-,67-/m1/s1

> <INCHI_KEY>
FYILQUJHFFIHMS-JNSMUSCQSA-N

> <FORMULA>
C71H132O17P2

> <MOLECULAR_WEIGHT>
1319.768

> <EXACT_MASS>
1318.893976786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
155.65013600576168

> <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)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.68

> <JCHEM_LOGP>
20.904407994666663

> <ALOGPS_LOGS>
-7.35

> <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>
358.20230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
71

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-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)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
