11045436
  Mrv2104 06072104182D          

 25 28  0  0  1  0            999 V2000
    9.6092   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   -2.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8947   -2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -3.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1802   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237   -3.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   -4.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237   -4.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3455   -0.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7896   -0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5230   -1.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0382   -2.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3237   -2.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3237   -2.8702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0382   -3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1080   -2.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -2.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7527   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 20 21  1  0  0  0  0
 17 11  1  0  0  0  0
  1 18  1  0  0  0  0
 18  7  1  6  0  0  0
  4 19  1  0  0  0  0
  2  5  1  1  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 19  6  1  1  0  0  0
 17 16  1  1  0  0  0
 14 23  2  0  0  0  0
 15 22  1  6  0  0  0
 17 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  6  0  0  0
 13 25  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000003

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1

> <INCHI_KEY>
YRHWUYVCCPXYMB-JIMOHSCASA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15646156377229276

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27038755339431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7901943283333328

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.241716521649332

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.586914603255659

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7380403608206755

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
85.89359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$