Zizyberenalic acid
  Mrv2104 06072104202D          
  Mrv0541 01231312052D          
 33 37  0  0  1  0            999 V2000
    2.0232    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -0.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5273   -0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8373    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -0.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4032    0.2442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9488   -1.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1251   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    1.4616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7360   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  6  0  0  0
 11 17  1  6  0  0  0
 11 19  1  0  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 23  1  0  0  0  0
 18 28  1  1  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  2  0  0  0  0
 24 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000196

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)C=C5C=O)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
GUPQNHIGLNUBOG-HYYJCJJOSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9950542954111775

> <JCHEM_AVERAGE_POLARIZABILITY>
53.31736136654423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.340497443666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.69638139322645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.758072629298545

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
132.6994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$