Clionasterol .mol
  Mrv1652304202019432D          

 33 36  0  0  0  0            999 V2000
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   -0.7090   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0055   -2.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7200   -1.5943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5046   -1.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1762    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7700    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7200    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4234   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -2.4193    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1 30  1  1  0  0  0
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  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000649

> <DATABASE_NAME>
bmdb

> <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=C2C[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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
KZJWDPNRJALLNS-FBZNIEFRSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.389100074844194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.76609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000649

> <GENERIC_NAME>
Clionasterol

> <SYNONYMS>
22,23-Dihydroporiferasterol; 24b-Ethylcholest-5-en-3b-ol; 24b-Ethylcholesterol; 24S-Ethylcholest-5-en-3b-ol; b-Dihydrofucosterol; beta-Dihydrofucosterol; Clionasterol; g-Sitosterol; gamma-Sitosterol

$$$$