Mrv1572004221604442D          

 28 32  0  0  1  0            999 V2000
    4.6599    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3297    0.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1294    0.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7543    1.3836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3551    0.7758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5795    1.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1782    1.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3538    1.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9546    1.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6369    2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.3671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    0.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    1.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    2.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    1.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  1  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  1  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018273

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]3([H])CC[C@@]4([H])[C@]5([H])CC[C@]([H])(O)[C@@]5(C)CC[C@]4([H])[C@@]3(C)C[C@@]1([H])S2

> <INCHI_IDENTIFIER>
InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
OBMLHUPNRURLOK-XGRAFVIBSA-N

> <FORMULA>
C19H30OS

> <MOLECULAR_WEIGHT>
306.51

> <EXACT_MASS>
306.20173676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62961203355911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-15-ol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.8185675456666672

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705356552738

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839916770438324

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
88.7126

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodrol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epitiostanol

> <CAS>
2363-58-8

$$$$