Betulonic acid
  Mrv2104 06072104192D          
 
 39 43  0  0  1  0            999 V2000
   10.3703    5.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    2.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    4.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8661    4.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1760    4.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5561    5.3759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4509    4.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2683    5.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9903    5.3924    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    3.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2683    4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    5.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    6.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8286    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977    5.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    2.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557    6.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    3.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    7.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    7.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508    6.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    2.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593    6.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000    5.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 39  1  0  0  0  0
  2 27  2  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  6  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  4  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 37  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  1  6  0  0  0
 18 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 26 28  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000164

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)C12CC[C@@]([H])(C(C)=C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30?/m0/s1

> <INCHI_KEY>
SLJTWDNVZKIDAU-FLPHSFLBSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944295986547265

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89562426355228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
7.203266785666668

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748312444687208

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470884964482933

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
131.80319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$