Oleoside dimethylester
  Mrv2104 06072104312D          

 29 30  0  0  1  0            999 V2000
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    5.6655   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    2.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9194    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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  2 16  1  0  0  0  0
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 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001684

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18?/m0/s1

> <INCHI_KEY>
KYVUMEGNMQDSHO-VQQRNZRFSA-N

> <FORMULA>
C18H26O11

> <MOLECULAR_WEIGHT>
418.395

> <EXACT_MASS>
418.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.260751437696425e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11486998167791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3Z,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.2947279233333333

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179850905102397

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204412619072176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
94.8888

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$