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>
FDB023205
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB023205
> <GENERIC_NAME>
CE(10:0)
$$$$