Mrv2104 06072104193D          

 46 52  0  0  0  0            999 V2000
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   -6.5198    0.5625    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3966   -0.5737   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.2351   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.8652   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.0404   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.7752    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -2.5665   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -0.6400   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.9634   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.1758   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    0.8253   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8325   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1715   -0.0324   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0175    0.3302    1.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    1.9344    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -1.6564    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6068   -1.9435   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.7751    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2480   -2.1704    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9232   -2.3928    0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9466    0.4292   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1786    2.9281    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1859    3.3811    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -1.1099   -0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2981   -0.2812    1.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501    0.3766   -0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6988    1.3844    0.0806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6254   -0.2603    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2012    1.5674    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0972   -0.2730   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.4625    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302   -2.5621   -1.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -1.0684    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -3.2753    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -2.8002    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6563   -0.5647   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -1.1968   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.9379   -0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -1.4926    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29  3  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB000173

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=COC=C2)[C@@]11O[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/s2

> <INCHI_KEY>
FYIKIBQJAJRKQM-IHWASPKPNA-N

> <FORMULA>
C32H42O14

> <MOLECULAR_WEIGHT>
650.674

> <EXACT_MASS>
650.257456032

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990809219528797

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2595235636455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(S)-(furan-3-yl)({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.021884370666664238

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210050063107467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9670950902981823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888674246588524

> <JCHEM_POLAR_SURFACE_AREA>
214.94999999999996

> <JCHEM_REFRACTIVITY>
150.62470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(S)-furan-3-yl({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$