m2023
  Mrv1572012151521052D          

 91 92  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB007013

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CC(O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C67H126O19P2/c1-5-9-13-23-33-41-59(68)47-66(73)85-62(51-79-64(71)43-35-27-21-17-19-25-31-39-57-45-55(57)37-29-15-11-7-3)53-83-87(75,76)81-49-61(70)50-82-88(77,78)84-54-63(86-67(74)48-60(69)42-34-24-14-10-6-2)52-80-65(72)44-36-28-22-18-20-26-32-40-58-46-56(58)38-30-16-12-8-4/h55-63,68-70H,5-54H2,1-4H3,(H,75,76)(H,77,78)/t55?,56?,57?,58?,59?,60?,61?,62-,63-/m1/s1

> <INCHI_KEY>
XSMBUDPIQUKBCC-FESLJMJVSA-N

> <FORMULA>
C67H126O19P2

> <MOLECULAR_WEIGHT>
1297.674

> <EXACT_MASS>
1296.836855833

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
214

> <JCHEM_AVERAGE_POLARIZABILITY>
150.81357155932113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy][3-({[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
17.026432857333333

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043575395627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376131175083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600315

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
341.7127

> <JCHEM_ROTATABLE_BOND_COUNT>
68

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy(3-{[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
