Mrv2104 06072104193D          

 33 37  0  0  0  0            999 V2000
    4.9725   -1.5097    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.8351    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    2.0916    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    0.7795   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -1.7063   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.8793   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.4493   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.5111    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -1.7807    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    1.4287   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -0.4304    2.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.9291    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.5809   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -0.3571   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.5245   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    0.3786   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.7148   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.1961    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.5463   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.5368   -0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5122    0.7542    0.3690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3754   -0.4433    0.2960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2578   -0.2995    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -1.4797   -2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -0.2232    1.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9669    0.8127    0.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8516   -0.5824    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5957    0.4656   -0.8732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8912    0.2496   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4283   -0.2157   -1.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2354   -0.9884    1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -1.8798   -2.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -2.2949   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
 27  5  1  6  0  0  0
 28  6  1  1  0  0  0
 29  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
 22  9  1  6  0  0  0
 10 13  1  0  0  0  0
 21 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 17 30  1  0  0  0  0
 20 18  1  1  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 31  2  0  0  0  0
 30 24  1  6  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000183

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/s2

> <INCHI_KEY>
FMIMFCRXYXVFTA-KTWXVQRFNA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944810595407251

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36539208744174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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>
7.15

> <JCHEM_LOGP>
7.158361139000001

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192580447

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470885013133295

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
132.80219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$