Mrv0541 02241218442D          

 48 52  0  0  0  0            999 V2000
    0.9116    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -3.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  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
 14 18  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029713

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(=C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3

> <INCHI_KEY>
DXQGVZZURAURRK-UHFFFAOYSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.1262

> <EXACT_MASS>
664.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
88.59936331526758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
14.369100383333333

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705184907941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.49970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Taraxasterol palmitate

> <CAS>
29803-90-5

$$$$