Mrv0541 05061308222D          

 37 40  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 24 10  2  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31  7  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 21  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029224

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+

> <INCHI_KEY>
FRRMMEJOPQSLSE-DJKKODMXSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.7205

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.891634499307635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
5.668804076666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118233346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.59515225359554

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785410311188584

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
148.12250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid S

$$$$