Mrv1652306031608462D          

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M  END
> <DATABASE_ID>
CHEM045025

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCOC(=O)C1=C(OC(=O)C2=CC=C(OCCCCCCOC(=O)C=C)C=C2)C=CC(OC(=O)C2=CC=C(OCCCCCCOC(=O)C=C)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H52O12/c1-4-7-12-31-54-44(49)38-32-37(55-42(47)33-17-21-35(22-18-33)50-27-13-8-10-15-29-52-40(45)5-2)25-26-39(38)56-43(48)34-19-23-36(24-20-34)51-28-14-9-11-16-30-53-41(46)6-3/h5-6,17-26,32H,2-4,7-16,27-31H2,1H3

> <INCHI_KEY>
SHICTRDFWAFZJP-UHFFFAOYSA-N

> <FORMULA>
C44H52O12

> <MOLECULAR_WEIGHT>
772.888

> <EXACT_MASS>
772.345877114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
89.12489890554733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl 2,5-bis(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)benzoate

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
11.166937711

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.55131768964869

> <JCHEM_POLAR_SURFACE_AREA>
149.95999999999998

> <JCHEM_REFRACTIVITY>
210.69710000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl 2,5-bis(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
pentyl 2,5-bis[(4-[[6-(acryloyloxy)hexyl]oxy]benzoyl)oxy]benzoate

$$$$