Mrv1718005171816532D          

 34 37  0  0  0  0            999 V2000
   -2.8732   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -2.1834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8732   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -1.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -0.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0280   -0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7566   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0280    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -2.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -1.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7278   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.3767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6145    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.9643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3291    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 23 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 23 20  1  0  0  0  0
 25 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 31 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 25  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  1  0  0  0
 20 21  1  6  0  0  0
 31 22  1  6  0  0  0
 23 24  1  1  0  0  0
 30 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 32 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14038

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/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-/m1/s1

> <INCHI_KEY>
KZJWDPNRJALLNS-VJSFXXLFSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.718

> <EXACT_MASS>
414.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21112448234584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,7S,9aR,9bS,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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <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>
sitosterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-Sitosterol

> <SYNONYMS>
(-)-β-Sitosterol; (24R)-Ethylcholest-5-en-3beta-ol; (24R)-ethylcholest-5-en-3β-ol; (24R)-Stigmast-5-en-3beta-ol; (3β)-Stigmast-5-en-3-ol; 22,23-Dihydrostigmasterol; 24α-Ethylcholesterol; Azuprostat; Cupreol; Nimbosterol; Sitosterol; Triastonal; α-Dihydrofucosterol; β-Sitosterin

> <PRODUCTS>
BP Vit 3; Insadol; Mi-Omega NF; Taliment; Taliva

> <INTERNATIONAL_BRANDS>
Harzol

$$$$