Mrv0541 02241212502D          

 23 26  0  0  1  0            999 V2000
    0.9459   -0.8176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6599   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7262    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    1.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4032    1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9459    0.0060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -1.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1542   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    0.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2641    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.3972    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
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
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  6 18  1  0  0  0  0
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  4 20  1  0  0  0  0
 18 21  1  1  0  0  0
  1 22  1  1  0  0  0
  9 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025928

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15-,16+,18-,19-,20+/m1/s1

> <INCHI_KEY>
FZSRMADKTOBCNT-HFJXXIIPSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.4834

> <EXACT_MASS>
290.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.874369840056865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.648576751333334

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.845155663627263

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6795289127294345

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
87.55099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
ent-Kauran-16-beta-ol

$$$$