Mrv0541 05061306452D          

 31 35  0  0  0  0            999 V2000
    8.0438   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    3.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
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 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
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 22 12  1  0  0  0  0
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 26  5  1  0  0  0  0
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 26 20  1  0  0  0  0
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 27 14  1  0  0  0  0
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 29 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027177

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2=C3C(O)C4OC44CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+

> <INCHI_KEY>
MEIJIKXWOMTKCH-BQYQJAHWSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.6472

> <EXACT_MASS>
428.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.263731550222715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-5,10-diol

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.930038692999999

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.170647735998305

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48976175700864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7283437267366413

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
126.55849999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-5,10-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,5alpha,6alpha,7beta,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol

$$$$