Mrv2104 06072104203D          

 34 38  0  0  0  0            999 V2000
    4.8973   -2.0385   -2.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -1.0390   -2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -0.6468    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -2.6976    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.7774    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -1.2954    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    1.6049    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    1.3532   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.6928   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    0.0393   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.6400    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.7444    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    0.2011   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.8066    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.6591    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.4573   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.6539   -2.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2052   -0.8236   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5889    0.6861   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    0.1103   -1.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0194   -0.7196    0.8043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1433    0.5498    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9578    0.4737   -0.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1462   -0.9649   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2469    2.3247    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -1.1734    0.7832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6415    0.5589    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1158    0.1931    0.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288    0.4135    1.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9344    0.8668    0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8636   -0.1864   -2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -0.7340   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    3.0983    1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.8989   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 18  2  1  6  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  6  0  0  0
 29  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
 22  9  1  1  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 21 11  1  1  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 23 19  1  1  0  0  0
 19 28  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  1  0  0  0
 30 25  1  1  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000191

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/s2

> <INCHI_KEY>
HFGSQOYIOKBQOW-FEBUVDNLNA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944829953402486

> <JCHEM_AVERAGE_POLARIZABILITY>
55.890298539917595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.506901802666668

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693563964

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421374318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201268

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.05949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
corosolic acid

> <JCHEM_VEBER_RULE>
0

$$$$