Mrv1652304202020022D          

 49 52  0  0  1  0            999 V2000
   16.4404   -8.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8900   -5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8900   -6.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1755   -6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4610   -6.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6707   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1755   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7102   -6.9211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6707   -6.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4610   -5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1522   -6.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1888   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9270   -4.6423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8900   -4.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7035   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9455   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4478   -8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7166   -6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9318   -8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1634   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7344   -4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566   -7.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3761   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9907   -3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7979   -3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0542   -2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5033   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8616   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1538   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5827   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0115   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260   -6.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  1  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006731

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <INCHI_KEY>
XZFUGMCJZFRBKF-JIKDAPOUSA-N

> <FORMULA>
C47H74O2

> <MOLECULAR_WEIGHT>
671.0893

> <EXACT_MASS>
670.568881612

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.27045438164657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
10.03

> <JCHEM_LOGP>
14.00260930966667

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0423161829669185

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
218.19490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006731

> <GENERIC_NAME>
CE(20:5)

> <SYNONYMS>
(3b)-Cholest-5-en-3-ol  (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoate; (3b)-Cholest-5-en-3-ol  (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid; (3b)-Cholest-5-en-3-ol (all-Z)-5,8,11,14,17-eicosapentaenoate; (3b)-Cholest-5-en-3-ol (all-Z)-5,8,11,14,17-eicosapentaenoic acid; 20:5 Cholesterol ester; cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate; cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate); cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid; Cholesteryl 5,8,11,14,17-eicosapentaenoate; Cholesteryl 5,8,11,14,17-eicosapentaenoic acid; Cholesteryl eicosapentaenoate; Cholesteryl eicosapentaenoic acid

$$$$