Mrv1533007131514092D          

 38 42  0  0  1  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  2  0  0  0  0
 21  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  6  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27  5  1  1  0  0  0
 27 19  1  6  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  1  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  6  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 19  1  0  0  0  0
 26 33  1  1  0  0  0
 22 34  1  1  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 26 38  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042048

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1

> <INCHI_KEY>
FQXKPPBUTHZNET-PJGVALEYSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.61309412482507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R,12S,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.611843989333335

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270307111403913

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485913527899697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854546901890274

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
137.28399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,12S,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol

$$$$