Mrv1652310201623482D          

 37 37  0  0  0  0            999 V2000
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3645    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  2  0  0  0  0
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  5 34  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12276

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3

> <INCHI_KEY>
YLJOVCWVJCDPLN-UHFFFAOYSA-N

> <FORMULA>
C28H52O7P2

> <MOLECULAR_WEIGHT>
562.665

> <EXACT_MASS>
562.31882801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.56380951991849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(propan-2-yl) {1-[bis(propan-2-yloxy)phosphoryl]-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl}phosphonate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
7.709088029333335

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.752964748761187

> <JCHEM_PKA_STRONGEST_BASIC>
-5.081820369039282

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
151.22650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diisopropoxyphosphoryl)ethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12276

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Apomine

> <SYNONYMS>
tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonate

$$$$