Mrv2104 06072104362D          

 23 25  0  0  1  0            999 V2000
   22.0094  -12.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8995  -13.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8660  -11.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5804  -11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8660  -12.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2949  -11.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1286  -12.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5804  -12.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1286  -11.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2949  -12.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5672  -10.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0456  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0522  -10.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3810  -12.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3810  -11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8660  -10.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3080   -9.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7244  -13.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5492  -13.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8772  -10.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4674   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0578   -8.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
 12  2  1  6  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002076

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]1(C[C@@H](O)C2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-5-17(2)11-14(22)16-19(4)9-6-8-18(3,13-21)15(19)7-10-20(16,23)12-17/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15?,16?,17+,18-,19+,20-/m1/s1

> <INCHI_KEY>
XZOKOJUOYUVAJC-BZCCYEEASA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.489

> <EXACT_MASS>
322.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.5413263588257555e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.992392113279806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,4bS,8S,10aR)-2-ethenyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-4,10a-diol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.417885009666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.061634391393694

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.277162692769446

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227506665539833

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
92.71809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,4bS,8S,10aR)-2-ethenyl-8-(hydroxymethyl)-2,4b,8-trimethyl-decahydrophenanthrene-4,10a-diol

> <JCHEM_VEBER_RULE>
0

$$$$