Mrv0541 05061307092D          

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    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027699

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+

> <INCHI_KEY>
YBNJPPHBFMDKTB-AFAFYZGOSA-N

> <FORMULA>
C35H56O15

> <MOLECULAR_WEIGHT>
716.8101

> <EXACT_MASS>
716.361921122

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
75.65306716057779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.4778324109999992

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.909849122063747

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4495622093437204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552305095

> <JCHEM_POLAR_SURFACE_AREA>
242.1299999999999

> <JCHEM_REFRACTIVITY>
179.90870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lyciumoside IX

> <CAS>
212773-48-3

$$$$