Mrv2104 08242113352D          

 36 41  0  0  0  0            999 V2000
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   -3.0281   -1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6106   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8974   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8521    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  1 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002062

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3

> <INCHI_KEY>
FNIBRRHOZLASGI-UHFFFAOYNA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.779317923368285e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
52.05844449572869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.3910405519999998

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.090000017839927

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196036400181647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542798875

> <JCHEM_POLAR_SURFACE_AREA>
170.04999999999998

> <JCHEM_REFRACTIVITY>
123.18839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$