Mrv0541 02241212592D          

 31 34  0  0  1  0            999 V2000
   -0.7079    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    1.8744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7210    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    2.6994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1500    3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    3.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5789    3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6185    4.9765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6651    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    2.6994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4355    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    4.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    4.7065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3365    4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    3.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    5.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463    5.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
  7 27  1  1  0  0  0
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 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026347

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC=C3C[C@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)[C@H](C)CC[C@@H](CC)C(C)C

> <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-GGRCZSEBSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75485048932029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
129.7661

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
alpha-Sitosterol

$$$$