Mrv0541 02241205432D          

 22 24  0  0  0  0            999 V2000
   -0.1043   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    1.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.3968    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.1308   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  7 21  1  0  0  0  0
 17 22  1  0  0  0  0
  7 22  1  0  0  0  0
M  CHG  1   7   3
M  END
> <DATABASE_ID>
T3D1490

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC(O)=[O][Al+3]234(O1)OC(C)CC(O)=[O]2.CC(CC(O)=[O]3)O4

> <INCHI_IDENTIFIER>
InChI=1S/3C4H7O3.Al/c3*1-3(5)2-4(6)7;/h3*3H,2H2,1H3,(H,6,7);/q3*-1;+6

> <INCHI_KEY>
XEQLYDYGRNSUBW-UHFFFAOYSA-N

> <FORMULA>
C12H21AlO9

> <MOLECULAR_WEIGHT>
336.2713

> <EXACT_MASS>
336.100095711

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32312472683987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8,13-trihydroxy-4,10,15-trimethyl-1λ³,5,7λ³,11,12λ³,16-hexaoxa-6-aluminaspiro[5.5⁶.5⁶]hexadeca-1,7,12-triene-6,6,6-tris(ylium)

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
101.7651

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,8,13-trihydroxy-4,10,15-trimethyl-1λ³,5,7λ³,11,12λ³,16-hexaoxa-6-aluminaspiro[5.5⁶.5⁶]hexadeca-1,7,12-triene-6,6,6-tris(ylium)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1490

> <NAME>
Aluminium acetoacetate

> <CAS>
19022-77-6

> <SYNONYMS>
Aluminum 1-ethoxy-3-oxobut-1-en-1-olate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Drug; Synthetic Compound

$$$$