Mrv0541 02241212342D          

 34 37  0  0  0  0            999 V2000
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   -4.1140   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3995   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6851   -0.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9706   -0.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9706   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2561    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5417    0.8171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5417   -0.0079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8872   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1728    2.0546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3162    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0307    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2561    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
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 12  7  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
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  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
 10 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 22  1  1  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025943

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](CC)C(C)=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-27,30H,2,7-18H2,1,3-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
KLBGJWZOEBVXJL-HRJGVYIJSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.165573704152656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.902410462333337

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
128.69359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
25-Dehydrositostanol

$$$$