m691
  Mrv1572012151518402D          

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M  END
> <DATABASE_ID>
M2MDB003102

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C77H144O17P2/c1-5-9-13-17-19-21-23-24-26-28-34-42-50-58-77(82)94-73(64-88-75(80)56-48-40-36-30-32-38-46-54-70-60-68(70)52-44-16-12-8-4)66-92-96(85,86)90-62-71(78)61-89-95(83,84)91-65-72(93-76(81)57-49-41-33-27-25-22-20-18-14-10-6-2)63-87-74(79)55-47-39-35-29-31-37-45-53-69-59-67(69)51-43-15-11-7-3/h21,23,67-73,78H,5-20,22,24-66H2,1-4H3,(H,83,84)(H,85,86)/b23-21-/t67?,68?,69?,70?,71-,72-,73-/m1/s1

> <INCHI_KEY>
OFVUBBSHMVGZOI-KTBODRBMSA-N

> <FORMULA>
C77H144O17P2

> <MOLECULAR_WEIGHT>
1403.93

> <EXACT_MASS>
1402.987877173

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
240

> <JCHEM_AVERAGE_POLARIZABILITY>
167.62197831669113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
23.57181998466667

> <ALOGPS_LOGS>
-7.54

> <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>
385.8083

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
