Mrv0541 02241209352D          

 44 47  0  0  0  0            999 V2000
    0.7842    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -3.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029504

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+

> <INCHI_KEY>
OCLVBEOPEKEKNM-RGVLZGJSSA-N

> <FORMULA>
C36H52O8

> <MOLECULAR_WEIGHT>
612.7933

> <EXACT_MASS>
612.36621864

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
68.7841172575786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-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>
6.96

> <JCHEM_LOGP>
5.320243830333334

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446618893880847

> <JCHEM_PKA_STRONGEST_BASIC>
-6.526949973432118

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
167.9410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-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>
(24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid

> <CAS>
112430-70-3

> <SYNONYMS>
Ganoderic acid T

$$$$