Uvaol
  Mrv2104 06072104202D          

 32 36  0  0  1  0            999 V2000
   -0.0987   -2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -0.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8011   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -0.8930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1730   -0.4916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0738   -1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987    0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3329   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.5831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5887   -1.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0863   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987    2.0243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3462    1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 28  1  1  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 31  1  1  0  0  0
 21 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000194

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22?,23?,24+,25?,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
XUARCIYIVXVTAE-CXNZXGKSSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.999812656232963e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
54.580566583818246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.109341654000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.953297110466607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6357052290198816

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.75549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$