Mrv1652309112215382D          

 50 57  0  0  1  0            999 V2000
    7.4433    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    4.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    4.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6991    3.9370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4687    3.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.9482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4372    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8347    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    2.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0335    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6471    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    1.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6727    1.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3522    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.1626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1253    2.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    2.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1380    3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    3.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6532    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    5.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7891    4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    2.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0432    3.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    2.9538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9233    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    3.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0966    3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    5.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    5.5214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3900    6.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    4.9258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5318    5.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0315149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
DEEGQLBLXWGMCY-HNGFUVDTSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97425729830492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <JCHEM_LOGP>
3.865681504666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.121225662881699

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.532573755452606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52730274658835

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
177.79840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0315149

> <GENERIC_NAME>
cimicifoetiside b

$$$$