Mrv0541 05061309352D          

 48 53  0  0  0  0            999 V2000
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1527    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096   -2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5803    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    3.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30  2  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 28  2  0  0  0  0
 44 32  1  0  0  0  0
 45 14  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 27  1  0  0  0  0
 47 23  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 48 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030744

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3

> <INCHI_KEY>
YOTRDVISFUJMJN-UHFFFAOYSA-N

> <FORMULA>
C32H52O16

> <MOLECULAR_WEIGHT>
692.7457

> <EXACT_MASS>
692.325535616

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05057111026726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-3.7435634923333323

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.655872617496396

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074323324867809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036691450252672

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
158.66560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pisumoside B

> <CAS>
333334-43-3

$$$$