Mrv0541 02241211212D          

 50 56  0  0  0  0            999 V2000
    0.2255    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    3.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    3.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    3.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    2.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -0.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -3.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -1.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 50  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030600

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3

> <INCHI_KEY>
AZXOOWUNELCFPH-UHFFFAOYSA-N

> <FORMULA>
C36H52O14

> <MOLECULAR_WEIGHT>
708.7897

> <EXACT_MASS>
708.335706372

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49647766206772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.698482909333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.706604428363196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.094255440160834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9765520485033283

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
173.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]

> <CAS>
261158-68-3

$$$$