Mrv0541 02241211162D          

 44 50  0  0  0  0            999 V2000
   -1.1301    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    3.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    4.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -4.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119    2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    3.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -4.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -2.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2  3  2  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030071

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2=C(O)C=C3OC4(OC5=CC(O)=CC(O)=C5C(C4O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2

> <INCHI_KEY>
SJDDGZBVGOKCKT-UHFFFAOYSA-N

> <FORMULA>
C30H24O14

> <MOLECULAR_WEIGHT>
608.5032

> <EXACT_MASS>
608.116605476

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.56424809035298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.9834014533333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.927848058640523

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.418163375582226

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217530837356386

> <JCHEM_POLAR_SURFACE_AREA>
250.21999999999994

> <JCHEM_REFRACTIVITY>
148.15810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prodelphinidin A1

$$$$