Mrv1652305152101392D
71 70 0 0 0 0 999 V2000
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9605 9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 7.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16 15 2 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 2 0 0 0 0
24 18 2 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 2 0 0 0 0
28 20 2 0 0 0 0
29 19 1 0 0 0 0
30 20 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 2 0 0 0 0
38 37 1 0 0 0 0
39 1 1 0 0 0 0
39 2 1 0 0 0 0
39 31 2 0 0 0 0
40 3 1 0 0 0 0
40 21 2 0 0 0 0
40 23 1 0 0 0 0
41 4 1 0 0 0 0
41 22 2 0 0 0 0
41 24 1 0 0 0 0
42 5 1 0 0 0 0
42 25 2 0 0 0 0
42 27 1 0 0 0 0
43 6 1 0 0 0 0
43 26 2 0 0 0 0
43 28 1 0 0 0 0
44 7 1 0 0 0 0
44 29 2 0 0 0 0
44 32 1 0 0 0 0
45 8 1 0 0 0 0
45 30 2 0 0 0 0
45 33 1 0 0 0 0
46 34 1 0 0 0 0
46 35 1 0 0 0 0
47 36 1 0 0 0 0
47 37 1 0 0 0 0
48 9 1 0 0 0 0
48 10 1 0 0 0 0
48 38 1 0 0 0 0
49 11 1 0 0 0 0
49 12 1 0 0 0 0
49 46 1 0 0 0 0
50 13 1 0 0 0 0
50 14 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
52 49 1 0 0 0 0
53 50 1 0 0 0 0
54 15 1 0 0 0 0
55 16 1 0 0 0 0
56 17 1 0 0 0 0
57 18 1 0 0 0 0
58 19 1 0 0 0 0
59 20 1 0 0 0 0
60 21 1 0 0 0 0
61 22 1 0 0 0 0
62 23 1 0 0 0 0
63 24 1 0 0 0 0
64 25 1 0 0 0 0
65 26 1 0 0 0 0
66 27 1 0 0 0 0
67 28 1 0 0 0 0
68 29 1 0 0 0 0
69 30 1 0 0 0 0
70 33 1 0 0 0 0
71 36 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006462
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C(CCC(C)(C)O)C(C)(C)O)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC(CC=C(C)C)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C50H76O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-31,33,36,46-47,51-53H,32,34-35,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+
> <INCHI_KEY>
VWIPPKPLSGQGGH-QILXTCIPSA-N
> <FORMULA>
C50H76O3
> <MOLECULAR_WEIGHT>
725.155
> <EXACT_MASS>
724.579446307
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
96.19704238795782
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol
> <ALOGPS_LOGP>
8.84
> <JCHEM_LOGP>
11.533541424333333
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.29641024127044
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.518142973357126
> <JCHEM_PKA_STRONGEST_BASIC>
-0.4964308820881874
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
249.22730000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.88e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol
> <JCHEM_VEBER_RULE>
0
$$$$