Alphitolic acid
  Mrv2104 06072104192D          
 
 40 44  0  0  1  0            999 V2000
    3.4682    2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    3.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1588    2.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    4.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3857    4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7659    4.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7659    5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    5.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2003    5.3898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2003    4.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8079    5.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    6.6072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8199    7.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806    5.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    5.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8998    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    3.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    3.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    4.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7362    3.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    5.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666    4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    3.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  9 28  1  6  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  1  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 33  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  1  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000156

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)[C@]12CC[C@]([H])(C1C1=CCC3[C@@]4(C)C[C@@]([H])(O[H])[C@]([H])(O[H])C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21?,22?,23?,24-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
YVFUWFRLVWFNLF-LAYMWGLGSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9948018663781746

> <JCHEM_AVERAGE_POLARIZABILITY>
54.78734479159796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13bH-cyclopenta[a]chrysene-3a-carboxylic acid

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
5.159255991666668

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693531919

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.718131465363965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159816461820133

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.837

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,6H,7H,7aH,9H,10H,11H,11bH,12H,13bH-cyclopenta[a]chrysene-3a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$