Mrv0541 05061305222D          

 28 32  0  0  0  0            999 V2000
    4.8820    6.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    4.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    4.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410    4.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    5.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    4.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    2.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024598

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C(=O)C1=C(O2)C(OC)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3

> <INCHI_KEY>
RSPJLZQIZABVSE-UHFFFAOYSA-N

> <FORMULA>
C20H16O8

> <MOLECULAR_WEIGHT>
384.3362

> <EXACT_MASS>
384.084517488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.433613356752645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-11,17,18-trimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14(19),15,17-heptaen-13-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.783249159666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01257877642427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.157713549521234

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
96.62899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-11,17,18-trimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14(19),15,17-heptaen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,6-Dimethoxysterigmatocystin

> <CAS>
65176-75-2

$$$$