Mrv0541 02231219462D          

 39 42  0  0  0  0            999 V2000
   16.2338  -17.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5241  -15.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -15.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686  -15.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2541  -15.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4637  -14.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686  -14.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5034  -15.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4637  -15.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2541  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9452  -15.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9818  -16.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7201  -13.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4968  -16.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -15.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2410  -17.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5097  -15.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7250  -17.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9567  -15.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5273  -13.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9498  -16.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1690  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7836  -12.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5908  -12.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8472  -11.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5209  -16.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048  -17.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6544  -11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2962  -11.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920  -16.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3758  -17.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630  -16.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9469  -17.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340  -16.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5179  -17.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8050  -16.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890  -17.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3233

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3

> <INCHI_KEY>
LJGMGXXCKVFFIS-UHFFFAOYSA-N

> <FORMULA>
C37H64O2

> <MOLECULAR_WEIGHT>
540.9029

> <EXACT_MASS>
540.490631292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9217276026912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl decanoate

> <ALOGPS_LOGP>
9.51

> <JCHEM_LOGP>
11.366530943

> <ALOGPS_LOGS>
-7.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
166.60189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl decanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3233

> <NAME>
CE(10:0)

> <CAS>
1183-04-6

> <SYNONYMS>
3b-(Decanoyloxy)-5-cholestene; 5-Cholesten-3b-ol caprate; Cholest-5-en-3b-ol caprate; Cholesterol 3-decanoate; Cholesterol 3-decanoic acid; Cholesterol caprate; Cholesterol decanoate; Cholesterol decanoic acid; Cholesterol N-decylate; Cholesteryl caprate; Cholesteryl caprinate; Cholesteryl decanoate; Cholesteryl decanoic acid; Cholesteryl decylate; Cholesteryl N-decylate; Decanoic acid cholesteryl ester

> <TYPES>
Organic Compound; Food Toxin; Antifungal Agent; Metabolite; Fragrance Toxin; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$