Mrv2104 08242113232D          

 25 27  0  0  1  0            999 V2000
   17.7657   -4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6858   -4.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4420   -4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2907   -4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7657   -5.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0032   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4157   -5.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7657   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0032   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407   -5.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0320   -7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7029   -6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3532   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7032   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2907   -5.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7032   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4657   -5.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5907   -4.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002022

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)[C@]12CCCC(C)(C)C1CCC1=CC(C(C)C)=C(O)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15?,21-/m1/s1

> <INCHI_KEY>
IIJLVJMZYPZQLW-MZVUKIKXSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0034196138019777873

> <JCHEM_AVERAGE_POLARIZABILITY>
39.28164681751308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.287528140666668

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.204691248547956

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464626032934891

> <JCHEM_PKA_STRONGEST_BASIC>
-6.009161702981391

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
98.17489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4aR)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$