Mrv1652306031608152D          

 33 32  0  0  0  0            999 V2000
   -9.1776    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  2  0  0  0  0
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 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 23  6  1  0  0  0  0
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 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
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 24 21  2  0  0  0  0
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 25 22  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 11  1  0  0  0  0
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 32 12  1  0  0  0  0
 32 21  1  0  0  0  0
 33 13  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044456

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCN=C(O)OCCOC(=O)C(C)=C)CC(C)(C)CN=C(O)OCCOC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N2O8/c1-16(2)19(26)30-10-12-32-21(28)24-9-8-18(5)14-23(6,7)15-25-22(29)33-13-11-31-20(27)17(3)4/h18H,1,3,8-15H2,2,4-7H3,(H,24,28)(H,25,29)

> <INCHI_KEY>
UEKHZPDUBLCUHN-UHFFFAOYSA-N

> <FORMULA>
C23H38N2O8

> <MOLECULAR_WEIGHT>
470.563

> <EXACT_MASS>
470.262816192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.86621913564129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(6-{[hydroxy({2-[(2-methylprop-2-enoyl)oxy]ethoxy})methylidene]amino}-2,2,4-trimethylhexyl)-C-hydroxycarbonimidoyl]oxy}ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
5.306902758799629

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.68832302854055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123004831495752

> <JCHEM_PKA_STRONGEST_BASIC>
2.9443974869465497

> <JCHEM_POLAR_SURFACE_AREA>
136.24

> <JCHEM_REFRACTIVITY>
122.6121

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6-{[hydroxy({2-[(2-methylprop-2-enoyl)oxy]ethoxy})methylidene]amino}-2,2,4-trimethylhexyl)-C-hydroxycarbonimidoyl]oxy}ethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7,7,9(or 7,9,9)-trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bismethacrylate

> <CAS>
72869-86-4

$$$$