Mrv1533004201506052D          

 48 51  0  0  0  0            999 V2000
    6.0916    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -3.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -4.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.3801    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042826

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC(OC2C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)CC3(CO3)C(=O)C(C)C(O)C(C)C(C)OC(=O)C2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3

> <INCHI_KEY>
RZPAKFUAFGMUPI-UHFFFAOYSA-N

> <FORMULA>
C35H61NO12

> <MOLECULAR_WEIGHT>
687.868

> <EXACT_MASS>
687.419376408

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
73.92086018657554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.975138413666669

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.335033432431384

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.67332835224039

> <JCHEM_PKA_STRONGEST_BASIC>
8.380991580439494

> <JCHEM_POLAR_SURFACE_AREA>
165.98

> <JCHEM_REFRACTIVITY>
173.69250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleandomycin

> <JCHEM_VEBER_RULE>
0

> <NAME>
oleandomycin

> <CAS>
3922-90-5

$$$$