Mrv2104 06072104352D          

 25 28  0  0  1  0            999 V2000
    1.3899   -8.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -6.1428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5505   -5.7211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9695   -5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -6.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -6.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5539   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -4.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5436   -7.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -6.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1169   -5.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -7.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3978   -6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -6.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -8.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -4.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -8.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -7.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -7.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  1  0  0  0
  2 18  1  1  0  0  0
  8 19  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 21  1  6  0  0  0
 21  1  2  0  0  0  0
  8 22  1  6  0  0  0
 21 23  1  0  0  0  0
 10 24  1  1  0  0  0
 14 25  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002044

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1

> <INCHI_KEY>
QFVOYBUQQBFCRH-VQSWZGCSSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9949671417851961

> <JCHEM_AVERAGE_POLARIZABILITY>
36.013434996605426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.6485309993333326

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.28616542238373

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.704006032449091

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9240323527129165

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.89169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$