Mrv0541 05061307432D          

 53 60  0  0  0  0            999 V2000
   -0.5509    6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    5.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    7.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    5.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    8.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    7.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    9.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    9.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    7.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   10.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    8.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   10.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791    8.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324    8.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    7.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    7.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    7.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    6.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    7.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724   10.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   10.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    5.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   10.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    9.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    8.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    9.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    6.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616    8.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    8.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    7.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    6.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    8.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    7.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    8.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 23  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35  3  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 26  1  0  0  0  0
 36  4  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  9  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 39 13  1  0  0  0  0
 40 21  1  0  0  0  0
 41 25  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 15  1  0  0  0  0
 48 33  1  0  0  0  0
 49 14  1  0  0  0  0
 49 38  1  0  0  0  0
 50 23  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 38  1  0  0  0  0
 53 33  1  0  0  0  0
 53 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028380

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3

> <INCHI_KEY>
WTBJYOOHMFWKMY-UHFFFAOYSA-N

> <FORMULA>
C38H62O15

> <MOLECULAR_WEIGHT>
758.8899

> <EXACT_MASS>
758.408871314

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
81.40343642768404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.8044449390000018

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.387313762559511

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.892898785626176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008415479428807

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
182.33350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucoconvallasaponin B

> <CAS>
16939-88-1

$$$$