Mrv0541 02231220322D          

 27 30  0  0  1  0            999 V2000
   20.2787   -4.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3807   -7.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8298   -4.9493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8298   -5.7743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1155   -6.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6105   -4.6980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4009   -5.7743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1155   -4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6105   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009   -4.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0919   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6503   -6.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8298   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1287   -7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3570   -3.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3878   -7.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6437   -7.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8857   -5.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1155   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9099   -3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1037   -6.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8720   -7.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0968   -7.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8997   -6.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1395   -5.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3814   -6.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6630   -5.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  1  0  0  0
  6 11  1  0  0  0  0
  6 15  1  6  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  1  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023805

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
FTBJKONNNSKOLX-XUDSTZEESA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16254165540563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.313043906000002

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278629439992315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13401300388775417

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.7179

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norbolethone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023805

> <GENERIC_NAME>
Norbolethone

$$$$