Mrv0541 05061307362D          

 27 31  0  0  0  0            999 V2000
   -0.4873    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    4.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    3.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    4.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 26  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028248

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3

> <INCHI_KEY>
SXKFYDWIBCRCRI-UHFFFAOYSA-N

> <FORMULA>
C20H16O7

> <MOLECULAR_WEIGHT>
368.3368

> <EXACT_MASS>
368.089602866

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.956455253190356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9711881463333332

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.041322542805128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042236988937175

> <JCHEM_POLAR_SURFACE_AREA>
87.36000000000001

> <JCHEM_REFRACTIVITY>
92.9117

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
12alpha-Hydroxyerosone

> <CAS>
66322-32-5

$$$$