Tomatidine
  Mrv2104 06072104272D          

 30 35  0  0  1  0            999 V2000
   10.1160   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -1.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9281   -2.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4321   -3.0692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9666   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750   -3.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4727   -3.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4965   -4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -5.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682   -4.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9376   -5.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183   -3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0205   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -3.5594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7228   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511   -2.6935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2136   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852   -1.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0753   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4915   -0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1446   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6014   -1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482   -2.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
  4 23  1  0  0  0  0
 24 23  1  6  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000855

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
XYNPYHXGMWJBLV-VXPJTDKGSA-N

> <FORMULA>
C27H45NO2

> <MOLECULAR_WEIGHT>
415.662

> <EXACT_MASS>
415.345029693

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971351264226673

> <JCHEM_AVERAGE_POLARIZABILITY>
51.867651146678305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-16-ol

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.015457028666667

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
9.541647886074307

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
121.09679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$