Mrv0541 05061308402D          

 37 40  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    4.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    3.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
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 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
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 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 18  1  0  0  0  0
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 30 29  1  0  0  0  0
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 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 26  2  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029599

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-

> <INCHI_KEY>
QECQJYAIIIIKJB-GDNBJRDFSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.6503

> <EXACT_MASS>
514.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74612635646555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.2575475693333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.514632516598368

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.278999214680921

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806953877050932

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
139.75600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderenic acid B

> <CAS>
100665-41-6

$$$$