2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid
  Mrv2104 06072104193D          

 45 50  0  0  0  0            999 V2000
    0.0000    4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3357   -2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3357   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0910   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6694   -3.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0681   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -4.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4247   -0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2094   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2094   -2.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5431   -4.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0831   -4.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4968   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7268   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1868   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4168   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1868   -2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7268   -2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 10  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  2  0  0  0  0
  8  7  1  0  0  0  0
 14  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 18 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  6  0  0  0
  1 27  1  1  0  0  0
  8 28  1  6  0  0  0
 14 29  1  1  0  0  0
 15 30  1  1  0  0  0
 19 31  1  1  0  0  0
 20 32  1  1  0  0  0
 19 33  1  6  0  0  0
 16 34  1  6  0  0  0
 21 35  1  6  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000155

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C12CCC3(C)C(CC=C4C5CC(C)(C)CCC5(CCC34C)C(O)=O)C1(C)CC(O)C(OC(=O)\C=C/C1=CC=CC=C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C39H54O5/c1-34(2)19-21-39(33(42)43)22-20-37(6)26(27(39)23-34)14-15-30-36(5)24-28(40)32(35(3,4)29(36)17-18-38(30,37)7)44-31(41)16-13-25-11-9-8-10-12-25/h8-14,16,27-30,32,40H,15,17-24H2,1-7H3,(H,42,43)/b16-13-/t27?,28-,29+,30?,32+,36+,37-,38-,39+/s2

> <INCHI_KEY>
QYNZDAXHBDWWFS-QCPYTRJYNA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.856

> <EXACT_MASS>
602.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944811318633552

> <JCHEM_AVERAGE_POLARIZABILITY>
69.88210197501094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
8.553820544333334

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.140324440756606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425919240689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748220896893993

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
174.55369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$