Mrv0541 02241216182D          

 32 36  0  0  0  0            999 V2000
    2.1073   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028688

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3

> <INCHI_KEY>
RTLXJEJRLWILSU-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.68898895878209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.128671942666669

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433389333936

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29632545105490393

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.15619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Coflodiol

> <CAS>
37384-13-7

$$$$