Mrv0541 02241222252D
50 53 0 0 1 0 999 V2000
-3.4228 -0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 -1.6535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4228 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -1.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0086 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 -0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -0.8144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0086 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 0.3900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5789 -0.4181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2058 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 0.6464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5789 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 -1.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 1.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 1.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5086 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -7.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 -8.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 -3.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5952 -3.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -4.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 -5.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -6.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 -7.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 -7.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -8.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -7.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -8.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 -7.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 -8.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -7.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 -8.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
17 13 1 0 0 0 0
12 13 1 0 0 0 0
13 18 1 1 0 0 0
8 14 1 0 0 0 0
15 14 1 0 0 0 0
14 20 1 6 0 0 0
11 9 1 0 0 0 0
10 9 1 0 0 0 0
8 9 2 0 0 0 0
7 8 1 0 0 0 0
5 10 1 0 0 0 0
10 19 1 1 0 0 0
1 10 1 0 0 0 0
16 17 1 0 0 0 0
30 17 1 0 0 0 0
17 21 1 6 0 0 0
11 12 1 0 0 0 0
16 15 1 0 0 0 0
6 7 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 0 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
3 2 1 0 0 0 0
5 22 1 6 0 0 0
3 23 1 1 0 0 0
29 24 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
23 32 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
42 33 1 0 0 0 0
33 34 2 0 0 0 0
43 34 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033027
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@]2([H])C1)[C@]1([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1
> <INCHI_KEY>
UQDRGTMESOOVKB-LBIJMCEOSA-N
> <FORMULA>
C45H76O2
> <MOLECULAR_WEIGHT>
649.0837
> <EXACT_MASS>
648.584531676
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
85.90994060440039
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.74
> <JCHEM_LOGP>
14.111921300333332
> <ALOGPS_LOGS>
-7.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.041520418194966
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
205.1099
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
zymosteryl oleate
> <JCHEM_VEBER_RULE>
0
$$$$