Mrv0541 02241221522D          

 43 47  0  0  0  0            999 V2000
    8.4305   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -2.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2871   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -2.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5726   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -1.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0015   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -2.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -7.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -7.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594   -0.0921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1449   -0.5046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1449   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594    0.7329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1449    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2883    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0028    1.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7173    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0028    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  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
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  1  0  0  0
 28 34  1  1  0  0  0
 34 35  1  6  0  0  0
 34 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
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034261

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1

> <INCHI_KEY>
RAKOKKNCCBUUMP-OCZIXQBLSA-N

> <FORMULA>
C39H60O4

> <MOLECULAR_WEIGHT>
592.8913

> <EXACT_MASS>
592.449160408

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.91889161521237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
10.822710404000002

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867764383831734

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888802912333213

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
176.92790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Feruloyldihydro-beta-sitosterol

$$$$