Mrv0541 05061306382D          

 32 36  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
   -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
    4.3024    1.8884    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
    2.7167    0.4384    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
   -0.2803    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
    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
    2.9682    1.8451    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
    2.7705    2.6460    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
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16  1  1  0  0  0  0
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 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
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 21 10  1  0  0  0  0
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 32 24  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027029

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2(O)C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-11-14-27(31)22-21(10-13-25(20,27)5)26(6)12-9-19(29)15-28(26)24(32-28)23(22)30/h7-8,16-20,23-24,29-31H,9-15H2,1-6H3/b8-7+

> <INCHI_KEY>
PEFVSALFOVYKAA-BQYQJAHWSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.6466

> <EXACT_MASS>
444.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63817296567805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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-1(11)-ene-5,10,12-triol

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.9266463879999987

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.980287689236874

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.250808853709692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7288287609199218

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
127.93259999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 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-1(11)-ene-5,10,12-triol

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
211486-18-9

$$$$