Mrv0541 05061306182D          

 36 39  0  0  0  0            999 V2000
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    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
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    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
    5.9067   -1.9412    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
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    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
    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
    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
    3.5139    1.1446    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
    9.1551   -2.5221    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
    4.3312    1.2574    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
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 12  1  0  0  0  0
 25 24  2  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28 22  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 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
 32  8  1  0  0  0  0
 32 18  1  0  0  0  0
 32 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 28  2  0  0  0  0
 35 28  1  0  0  0  0
 36 21  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026841

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)

> <INCHI_KEY>
FIWGZIBLJWZUEA-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.737

> <EXACT_MASS>
498.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
60.3892656185475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
7.083523348333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851683115081631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037788743780816

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
145.3875

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tsugaric acid A

$$$$