43595
  Mrv0541 02271202142D          

 30 32  0  0  1  0            999 V2000
    4.4963   -1.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -2.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041685

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC(OC)=C(OC)C(OC)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3

> <INCHI_KEY>
JEJFTTRHGBKKEI-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88630541056426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaene

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.700735982666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151535083537236

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
116.55279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaene

> <JCHEM_VEBER_RULE>
0

> <NAME>
Deoxyschisandrin

$$$$