Mrv2104 06072104352D          

 29 33  0  0  1  0            999 V2000
   20.7963  -10.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0136  -11.6117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3768  -10.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8115  -11.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1747  -10.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3920  -11.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3612  -11.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6349  -12.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9856  -10.5881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4370  -12.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3498  -10.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9072  -10.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9355   -9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7740   -9.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5368  -11.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9385  -10.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5413  -11.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3735  -10.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272  -10.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7308  -11.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9061  -11.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6621  -12.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5780  -10.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2140  -11.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0947  -10.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3770  -12.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396  -13.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1799  -12.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6297  -12.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 12  1  1  0  0  0
 13 14  1  0  0  0  0
  7  9  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 17  1  0  0  0  0
  9 23  1  1  0  0  0
  2 24  1  1  0  0  0
  1 25  1  6  0  0  0
  4 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 29  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002058

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC[C@@]34C[C@@H](CC[C@]3(C)[C@@]1(O)CCC[C@]2(C)C(O)=O)[C@@]1(COC(C)(C)O1)C4

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O5/c1-18(2)27-14-22(28-18)13-21-11-7-16-19(3,17(24)25)8-5-9-23(16,26)20(21,4)10-6-15(22)12-21/h15-16,26H,5-14H2,1-4H3,(H,24,25)/t15-,16+,19+,20+,21+,22+,23-/m1/s1

> <INCHI_KEY>
XAZNQMJCWUFFAV-HHWNAZJKSA-N

> <FORMULA>
C23H36O5

> <MOLECULAR_WEIGHT>
392.536

> <EXACT_MASS>
392.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9976969601871291

> <JCHEM_AVERAGE_POLARIZABILITY>
43.60255358086028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,4'S,5'S,9'R,10'S,13'R)-9'-hydroxy-5,5,5',10'-tetramethylspiro[1,4-dioxolane-2,14'-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane]-5'-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.4144379643333314

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.166871261426653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363315655025397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1756061238522766

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
104.47

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,4'S,5'S,9'R,10'S,13'R)-9'-hydroxy-5,5,5',10'-tetramethylspiro[1,4-dioxolane-2,14'-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane]-5'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$