Mrv1652310011601252D          

 61 64  0  0  1  0            999 V2000
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059   20.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088   19.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   18.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   18.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   19.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   20.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   19.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   20.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   20.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   20.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   19.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3289   19.5270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   19.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   18.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   19.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481   20.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   18.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   18.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 29  1  0  0  0  0
 42  4  1  1  0  0  0
 42 30  1  0  0  0  0
 43 32  2  0  0  0  0
 43 40  1  0  0  0  0
 44 36  1  0  0  0  0
 44 40  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 46 42  1  6  0  0  0
 47 35  1  0  0  0  0
 47 45  1  0  0  0  0
 48 37  1  0  0  0  0
 48 45  1  0  0  0  0
 49 31  1  0  0  0  0
 50  5  1  6  0  0  0
 50 38  1  0  0  0  0
 50 43  1  0  0  0  0
 50 48  1  0  0  0  0
 51  6  1  6  0  0  0
 51 39  1  0  0  0  0
 51 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 49  2  0  0  0  0
 44 53  1  6  0  0  0
 53 49  1  0  0  0  0
 54 24  1  0  0  0  0
 55 25  1  0  0  0  0
 42 56  1  6  0  0  0
 44 57  1  1  0  0  0
 45 58  1  6  0  0  0
 46 59  1  1  0  0  0
 47 60  1  1  0  0  0
 48 61  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006728

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCCCCCC)=C(/[H])CCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h24-25,32,41-42,44-48H,7-23,26-31,33-40H2,1-6H3/b25-24-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1

> <INCHI_KEY>
XLEGDTNGSMQNCH-QFMUNDRCSA-N

> <FORMULA>
C51H90O2

> <MOLECULAR_WEIGHT>
735.279

> <EXACT_MASS>
734.694082138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
99.20815895516967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,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)-tetracos-5-enoate

> <ALOGPS_LOGP>
11.22

> <JCHEM_LOGP>
17.228570596333334

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042316182919374

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
232.13250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,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)-tetracos-5-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006728

> <GENERIC_NAME>
CE(24:1)

> <SYNONYMS>
24:1 Cholesterol ester; cholest-5-en-3beta-yl (15Z-tetracosenoate; cholest-5-en-3beta-yl (15Z-tetracosenoate); cholest-5-en-3beta-yl (15Z-tetracosenoic acid; Cholesteryl nervonic acid

$$$$