Mrv0541 05061312102D          

 53 56  0  0  0  0            999 V2000
    1.0075   12.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   13.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   11.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   11.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   11.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   12.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   13.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472    3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   11.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   12.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041    2.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033980

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+

> <INCHI_KEY>
FHIJMQWMMZEFBL-KQQUZDAGSA-N

> <FORMULA>
C34H42O19

> <MOLECULAR_WEIGHT>
754.6859

> <EXACT_MASS>
754.232029162

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
74.46084584400472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.3011307663333326

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588785584102324

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987373793929539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
177.72410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3',6-Disinapoylsucrose

> <CAS>
139891-98-8

$$$$