Mrv0541 02241212482D          

 33 35  0  0  0  0            999 V2000
    1.1313   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -6.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -5.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -6.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.3436    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
  8 27  1  0  0  0  0
  6 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3750

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1OC2(C)C(OC(C)=O)C1(C)OC(C=CC=CC=CC1=C(C)C(OC)=CC(=O)O1)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3

> <INCHI_KEY>
QXCOFYWOWZJFEA-UHFFFAOYSA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.5168

> <EXACT_MASS>
460.209718

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.315505038682275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-4-hydroxy-3-[6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
2.5531159653333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.9124340730191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7119013364614455

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
125.5026

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-4-hydroxy-3-[6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3750

> <NAME>
Aurovertin B

> <CAS>
55350-03-3

> <SYNONYMS>
aurovertin b; Aurovertin b; Aurovertin-B

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$