Solasodine
  Mrv2104 06072104272D          

 30 35  0  0  1  0            999 V2000
   10.1631   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4224   -1.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9412   -2.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4297   -3.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9485   -3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -3.5202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4503   -3.9366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4549   -4.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427   -5.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138   -5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -4.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8848   -5.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -3.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168   -3.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -3.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7291   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -2.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2084   -2.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1176   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5379   -1.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2026   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6287   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639   -2.3478    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  2  0  0  0  0
 10 11  1  0  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  1  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  1  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>
PHUB000853

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
KWVISVAMQJWJSZ-VKROHFNGSA-N

> <FORMULA>
C27H43NO2

> <MOLECULAR_WEIGHT>
413.646

> <EXACT_MASS>
413.329379629

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997135126028932

> <JCHEM_AVERAGE_POLARIZABILITY>
51.2137526486294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.609877547333332

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
9.5416478856025

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
121.94679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$