Dihydrobrassicasterol
  Mrv2104 06072104232D          

 29 32  0  0  0  0            999 V2000
   -3.6081   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1808   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0421   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    1.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0296    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8924    2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  1  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000475

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@H](C)CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22?,23?,24?,25?,26?,27-,28+/s2

> <INCHI_KEY>
SGNBVLSWZMBQTH-GZYNDLERNA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.691

> <EXACT_MASS>
400.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158472517e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
52.05093331637926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9aR,11aR)-1-[(2R,5S)-5,6-dimethylheptan-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>
6.81

> <JCHEM_LOGP>
7.399908127000002

> <ALOGPS_LOGS>
-7.26

> <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>
125.16509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9aR,11aR)-1-[(2R,5S)-5,6-dimethylheptan-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

$$$$