Mrv2104 06072104192D          

 34 38  0  0  1  0            999 V2000
    8.5993  -19.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1861  -18.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002  -18.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150  -18.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291  -18.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3283  -17.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6134  -17.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994  -17.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1845  -17.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704  -17.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712  -18.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7572  -18.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986  -16.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126  -16.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978  -16.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267  -16.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415  -16.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424  -17.3157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7572  -17.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713  -17.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705  -16.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7556  -16.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7548  -15.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4689  -14.8393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1837  -15.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845  -16.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557  -14.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807  -14.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675  -13.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057  -14.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854  -16.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6702  -16.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432  -18.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743  -19.6834    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
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000170

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
MPDGHEJMBKOTSU-WFJWTYAKSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.997225878784281

> <JCHEM_AVERAGE_POLARIZABILITY>
55.3864348876561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
6.031328036333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.621396922000322

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.44433188134718

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351069321304386

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$