Mrv1652306031606272D          

 48 53  0  0  1  0            999 V2000
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    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4481   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9163   -2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -0.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  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
 17  1  1  0  0  0  0
 18  5  1  0  0  0  0
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 36  4  1  0  0  0  0
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 27 47  1  6  0  0  0
 28 48  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042958

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@]2(O)C3([H])CCC4=C[C@]([H])(CC[C@]4(C)C3([H])CC[C@]12C)O[C@@]1([H])OC([H])(C)[C@]([H])(OC)C([H])(O)C1([H])O)C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17?,20-,21+,22?,23?,25?,26?,27-,28+,29-,30+,31-/m0/s1

> <INCHI_KEY>
RKWPZPDLTYBKCL-IEEWMSQCSA-N

> <FORMULA>
C31H44O8

> <MOLECULAR_WEIGHT>
544.685

> <EXACT_MASS>
544.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.691234422700035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,5S,11S,14S,15R)-5-{[(2S,5R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.946290306999998

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.903112337382723

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.277880697158556

> <JCHEM_PKA_STRONGEST_BASIC>
0.2958123651729755

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
144.80550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,5S,11S,14S,15R)-5-{[(2S,5R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
meproscillarin

> <CAS>
33396-37-1

$$$$