Lupeol
  Mrv2104 06072104192D          

 31 35  0  0  1  0            999 V2000
    9.7387  -13.9585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0098  -14.3789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5800  -14.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7387  -13.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089  -13.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800  -15.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4395  -12.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511  -15.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358  -11.9121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1684  -13.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0098  -15.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4395  -14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098  -12.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511  -13.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089  -13.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089  -15.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0751  -11.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487  -11.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503  -15.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1684  -13.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851  -12.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503  -14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554  -10.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387  -14.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098  -13.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800  -13.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215  -15.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621  -11.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538  -16.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364  -16.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1669  -12.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 24  1  6  0  0  0
  5  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  5  3  1  0  0  0  0
 14  3  1  0  0  0  0
  3 26  1  1  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 19  8  1  0  0  0  0
  9 17  1  6  0  0  0
 18  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 10  1  0  0  0  0
 16 11  1  0  0  0  0
 20 12  1  0  0  0  0
 15 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 28 17  1  0  0  0  0
 21 18  1  0  0  0  0
 19 27  1  1  0  0  0
 22 19  1  0  0  0  0
 29  8  1  0  0  0  0
 30  8  1  0  0  0  0
 10 31  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000174

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24-,25?,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
MQYXUWHLBZFQQO-KIIHVYTKSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4617346160117441e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
53.78003505695064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835121835136265

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.90829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-ol

> <JCHEM_VEBER_RULE>
1

$$$$