Mrv1652309062215032D          

 34 36  0  0  1  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0231977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O5/c1-19(8-6-14-28(4,5)33)25-12-13-26-22(9-7-15-29(25,26)18-34-21(3)30)10-11-23-16-24(31)17-27(32)20(23)2/h10-11,19,24-27,31-33H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t19-,24-,25-,26+,27+,29+/m1/s1

> <INCHI_KEY>
WWUMIPQKNPFIAD-AMXJZHMKSA-N

> <FORMULA>
C29H46O5

> <MOLECULAR_WEIGHT>
474.682

> <EXACT_MASS>
474.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.18417330937755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,3aS,7E,7aS)-7-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-octahydro-1H-inden-3a-yl]methyl acetate

> <JCHEM_LOGP>
3.5110952503333346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747756074436

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873591326058

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544410836037132

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
137.4587

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,3aS,7E,7aS)-7-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-hexahydro-1H-inden-3a-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0231977

> <GENERIC_NAME>
[(3r,3as,7e,7as)-7-{2-[(1z,3s,5r)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-3-[(2r)-6-hydroxy-6-methylheptan-2-yl]-hexahydro-1h-inden-3a-yl]methyl acetate

$$$$