m127
  Mrv1572012091516082D          

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    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006916

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O5/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-37(40)42-32-36(39)33-43-38(41)30-26-22-19-16-17-20-24-28-35-31-34(35)27-23-8-6-4-2/h11-12,34-36,39H,3-10,13-33H2,1-2H3/b12-11-/t34?,35?,36-/m0/s1

> <INCHI_KEY>
XUWXUPHUKGCWTH-BFYDURRPSA-N

> <FORMULA>
C38H70O5

> <MOLECULAR_WEIGHT>
606.973

> <EXACT_MASS>
606.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.9624226622253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-hydroxypropyl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
12.196053080333332

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
180.7115

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-hydroxypropyl (9Z)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
