Mrv0541 02241212012D          

 34 38  0  0  0  0            999 V2000
    1.8828    1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  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
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013870

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(CO)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3

> <INCHI_KEY>
PGCCXLDWXXFVMP-UHFFFAOYSA-N

> <FORMULA>
C29H46O5

> <MOLECULAR_WEIGHT>
474.6725

> <EXACT_MASS>
474.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.605775049768454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.2937644839999987

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.92016625756398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.297359845042266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8201325690842687

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
132.77009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013870

> <GENERIC_NAME>
(3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one

$$$$