Mrv0541 02231219002D          

 36 39  0  0  1  0            999 V2000
    7.1116  -19.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116  -20.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8261  -20.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406  -20.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5406  -19.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8261  -19.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551  -20.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696  -20.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9696  -19.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2551  -19.3135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6841  -19.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6841  -18.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9696  -18.0760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2551  -18.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687  -19.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537  -18.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687  -18.2335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7228  -17.4515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1726  -16.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270  -17.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0772  -17.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8814  -17.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4316  -18.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2358  -18.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1775  -19.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7859  -18.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700  -17.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696  -17.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406  -18.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995  -20.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6816  -20.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2808  -18.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406  -21.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696  -18.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700  -20.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551  -20.1357    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 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
 24 26  1  0  0  0  0
 12 27  1  1  0  0  0
 13 28  1  6  0  0  0
  5 29  1  1  0  0  0
  2 30  1  6  0  0  0
  8 31  1  6  0  0  0
 17 32  1  6  0  0  0
  4 33  1  1  0  0  0
  9 34  1  1  0  0  0
 11 35  1  6  0  0  0
 10 36  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022502

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
XJZGNVBLVFOSKJ-XZULNKEGSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.6676

> <EXACT_MASS>
436.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.375276321490546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.620167761333334

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1481999506883772

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.72619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-cttl

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022502

> <GENERIC_NAME>
27-Deoxy-5beta-cyprinol

$$$$