Mrv2104 06072104352D          

 56 62  0  0  1  0            999 V2000
   19.5433  -16.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2665  -10.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8721  -10.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1144  -16.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433  -17.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1144  -18.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854  -17.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2577  -16.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854  -15.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854  -18.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9723  -18.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1144  -20.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4012  -17.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4012  -16.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854  -21.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564  -20.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6867  -14.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5419  -19.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433  -13.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3476  -13.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9417  -13.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6948  -12.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8452  -14.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433  -15.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2774  -12.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055  -14.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8983  -14.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8570  -12.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2985  -11.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8095  -13.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3476  -15.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8983  -14.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4349  -13.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1712  -11.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4285  -12.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6916  -11.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4791  -10.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1550  -15.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8288  -16.6313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8288  -17.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1144  -17.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3998  -16.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3998  -17.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6854  -16.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2577  -17.4563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3998  -19.1063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9723  -17.8688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3998  -19.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6867  -17.4563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9723  -16.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6867  -16.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6854  -20.3438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9709  -19.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9709  -19.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9723  -15.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564  -18.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
 39  1  1  1  0  0  0
  2 37  1  0  0  0  0
  3 37  2  0  0  0  0
  4 39  1  0  0  0  0
  4 42  1  0  0  0  0
 40  5  1  6  0  0  0
 45  5  1  6  0  0  0
 41  6  1  1  0  0  0
 46  6  1  1  0  0  0
 43  7  1  6  0  0  0
  8 45  1  0  0  0  0
  8 50  1  0  0  0  0
  9 44  1  0  0  0  0
 10 46  1  0  0  0  0
 10 53  1  0  0  0  0
 47 11  1  1  0  0  0
 48 12  1  6  0  0  0
 49 13  1  6  0  0  0
 51 14  1  1  0  0  0
 52 15  1  1  0  0  0
 54 16  1  6  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  6  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 33  1  6  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 36  1  1  0  0  0
 29 37  1  0  0  0  0
 30 35  1  0  0  0  0
 32 38  2  0  0  0  0
 34 35  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  1  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  6  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 53 56  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002067

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

> <INCHI_KEY>
DRSKVOAJKLUMCL-DPTONFDPSA-N

> <FORMULA>
C38H60O18

> <MOLECULAR_WEIGHT>
804.88

> <EXACT_MASS>
804.377965092

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9961445251276553

> <JCHEM_AVERAGE_POLARIZABILITY>
82.83734285387368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.6639759376666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.880022278096908

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.59047782699569

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837757528178

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
186.13159999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$