Mrv0541 02241212502D          

 24 27  0  0  1  0            999 V2000
    0.9471   -0.8187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6621   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7297    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.2715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4062    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9471    0.0060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9373    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -1.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1544   -1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.6481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2442    0.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.3902    0.0000 H   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  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  4  9  1  0  0  0  0
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  1 10  1  0  0  0  0
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  1 15  1  0  0  0  0
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 17 21  1  0  0  0  0
  6 18  1  0  0  0  0
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  4 20  1  0  0  0  0
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  1 23  1  1  0  0  0
  9 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025927

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(C[C@@]3(C)O)CC[C@]1([H])[C@](C)(CO)CCC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1

> <INCHI_KEY>
XZESVXVYTBMYCR-WVMNWVHYSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.87565703755948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-ol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.3678055946666676

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.84515566362301

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592349955083975

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5712501125163608

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.32569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
ent-16b-Kauran-16,19-diol

$$$$