Mrv0541 02241212232D          

 34 38  0  0  0  0            999 V2000
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   -3.9555   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2411   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.3259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5266   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8121   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8121   -0.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8121    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832   -0.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4014    0.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4014   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2411   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.9915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6 21  1  6  0  0  0
  8 22  2  0  0  0  0
  9 23  1  1  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
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 26 28  1  0  0  0  0
 15 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 10 33  1  1  0  0  0
  5 34  1  1  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001856

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
FGMDCYOFHYPQLK-OWVJKPIWSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.851418235169376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.982391272

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.294306693963982

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.628752723231312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960224898010824

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
120.20519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001856

> <GENERIC_NAME>
Kuguacin E

$$$$