Mrv2104 08242109132D          

 35 39  0  0  1  0            999 V2000
   16.8270  -18.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0155  -17.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6469  -16.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572  -15.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0103  -18.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1241  -17.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2262  -19.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8511  -20.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4249  -20.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1616  -17.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0029  -17.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3960  -16.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927  -18.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019  -18.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941  -18.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7087  -16.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5333  -18.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4327  -17.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4346  -18.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2207  -16.8735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8291  -16.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9640  -16.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1326  -16.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2593  -18.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523  -17.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7768  -17.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2271  -16.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9082  -16.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6979  -17.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4365  -17.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4876  -18.7994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0614  -18.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8000  -19.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3738  -19.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8595  -18.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
 29  3  1  1  0  0  0
  4 28  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  1  0  0  0
 33  8  1  6  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 11 35  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002061

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@]1(CCC[C@]2(C)C1CC=C1C[C@](O)(CO)C3CC[C@@]21C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O9/c1-23(22(32)35-21-20(31)19(30)18(29)16(12-27)34-21)7-3-8-24(2)17(23)5-4-14-11-26(33,13-28)15-6-9-25(14,24)10-15/h4,15-21,27-31,33H,3,5-13H2,1-2H3/t15?,16-,17?,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
JASMPJFUPMIAFM-PWNYSOLVSA-N

> <FORMULA>
C26H40O9

> <MOLECULAR_WEIGHT>
496.597

> <EXACT_MASS>
496.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.051072114186541e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51515826088668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,6R,12R)-12-hydroxy-12-(hydroxymethyl)-2,6-dimethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-9-ene-6-carboxylate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.11971180900000057

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.075590228826977

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180609667462544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801694723

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
124.09309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,6R,12R)-12-hydroxy-12-(hydroxymethyl)-2,6-dimethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-9-ene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$