Mrv0541 02241209272D          

 59 65  0  0  0  0            999 V2000
   -3.6042   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -3.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -2.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -3.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -5.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -4.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    4.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  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
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  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 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 49  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 48  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 59  1  0  0  0  0
 51 52  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031738

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O16/c1-20(2)42(55,19-56-35-33(52)31(50)29(48)23(16-44)57-35)12-9-21(3)22-10-11-39(5)25-7-8-26-40(6,37(54)59-36-34(53)32(51)30(49)24(17-45)58-36)27(46)15-28(47)43(26)18-41(25,43)14-13-38(22,39)4/h20-36,44-53,55H,7-19H2,1-6H3

> <INCHI_KEY>
NUJWBDOJBSCJEG-UHFFFAOYSA-N

> <FORMULA>
C43H72O16

> <MOLECULAR_WEIGHT>
845.0222

> <EXACT_MASS>
844.482036256

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
93.33792821197945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.2726724476666664

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.412772084760238

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.897354970921018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074576133760253

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
206.99120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclopassifloside III

> <CAS>
292167-40-9

$$$$