Mrv0541 02241208532D          

 36 38  0  0  0  0            999 V2000
   -4.9736   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023416

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+

> <INCHI_KEY>
WGPMCTNBJPAHNW-AATRIKPKSA-N

> <FORMULA>
C24H38O12

> <MOLECULAR_WEIGHT>
518.5513

> <EXACT_MASS>
518.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.383705971983375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.6283356706666672

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.292561435344112

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69637302065727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
124.01069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

> <SYNONYMS>
6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

$$$$