m139
  Mrv1572012091516092D          

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M  END
> <DATABASE_ID>
M2MDB006926

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(COC(=O)CCCCCCCC1CC1CCCCCC)COC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-5-7-15-21-31-27-33(31)23-17-11-9-13-19-25-36(39)41-29-35(38)30-42-37(40)26-20-14-10-12-18-24-34-28-32(34)22-16-8-6-4-2/h31-35,38H,3-30H2,1-2H3

> <INCHI_KEY>
RVCCOFLVLWUCBU-UHFFFAOYSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.946

> <EXACT_MASS>
592.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.39521439783027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl 8-(2-hexylcyclopropyl)octanoate

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
11.334581032

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
173.0869

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl 8-(2-hexylcyclopropyl)octanoate

> <JCHEM_VEBER_RULE>
0

$$$$
