Mrv0541 02241212302D          

 34 38  0  0  0  0            999 V2000
   -0.2000    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.1522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145   -0.7397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145    0.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2290    0.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2290   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9434    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6579    1.3228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    1.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3724    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    1.3228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0868    2.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    3.3854    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  6  0  0  0
  5 25  1  1  0  0  0
  6 26  1  6  0  0  0
  7 27  1  1  0  0  0
 10 28  1  6  0  0  0
 13 29  1  1  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 19 33  1  1  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026220

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24-,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
OFMXGFHWLZPCFL-ACRUQRPVSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.67458750659398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
8.116280839333331

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416465990819413

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.20909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epifriedelin

$$$$