Mrv0541 05061308142D          

 32 36  0  0  0  0            999 V2000
    6.8034    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    2.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19  1  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029051

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(C)C3CCC12C)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3

> <INCHI_KEY>
SUMUIPKPDFCHLW-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.24387079747561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(3-hydroxyprop-1-en-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.167275324333334

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.881471159352557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8047961541041347

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.68299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-hydroxyprop-1-en-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,21alphaH)-22(30)-Hopene-3,29-diol

> <CAS>
62498-82-2

$$$$