Mrv0541 05061308422D          

 37 42  0  0  0  0            999 V2000
    0.8126    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 23 22  1  0  0  0  0
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 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25  9  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  2  0  0  0  0
 30 18  2  0  0  0  0
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 32 23  2  0  0  0  0
 33 10  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 24  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014514

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3

> <INCHI_KEY>
KPDOJFFZKAUIOE-UHFFFAOYSA-N

> <FORMULA>
C28H34O9

> <MOLECULAR_WEIGHT>
514.5642

> <EXACT_MASS>
514.220282686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.44543080059354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.0173841356666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.84234147796594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160122211948679

> <JCHEM_POLAR_SURFACE_AREA>
121.64000000000001

> <JCHEM_REFRACTIVITY>
125.60609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014514

> <GENERIC_NAME>
Nomilin

$$$$