Sitosterol-beta
  Mrv2104 06072104232D          

 30 33  0  0  0  0            999 V2000
    4.3447    1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.3263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9303    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.0007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3447   -2.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.3178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1735   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -0.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0067    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    2.5650    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
  5 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000479

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24?,25?,26?,27?,28+,29-/s2

> <INCHI_KEY>
KZJWDPNRJALLNS-LIRXBWLQNA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.718

> <EXACT_MASS>
414.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158472517e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85003315577143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-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>
7.27

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
129.76609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-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

$$$$