Brassicasterol
  Mrv2104 06072104232D          

 29 32  0  0  0  0            999 V2000
    4.3447    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    1.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9501    2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.2079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3447   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1735   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0863    0.8771    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  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000470

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24?,25?,26?,27-,28+/s2

> <INCHI_KEY>
OILXMJHPFNGGTO-ICPQMZKHNA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.675

> <EXACT_MASS>
398.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158472517e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38076225185809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
7.037986470333335

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292629

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.28169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$