Mrv0541 05061311582D          

 31 35  0  0  0  0            999 V2000
   -1.6026    3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    3.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033761

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3

> <INCHI_KEY>
SVHCNENPWOPFOI-UHFFFAOYSA-N

> <FORMULA>
C26H28O5

> <MOLECULAR_WEIGHT>
420.4975

> <EXACT_MASS>
420.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.370683700942585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.138413797666665

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192461867074446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.292103098419185

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
121.69729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kanzonol F

> <CAS>
152511-44-9

$$$$