Mrv0541 08141218062D
59 59 0 0 0 0 999 V2000
22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19 12 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 18 1 0 0 0 0
34 33 1 0 0 0 0
35 1 1 0 0 0 0
35 2 1 0 0 0 0
35 19 2 0 0 0 0
36 3 1 0 0 0 0
36 20 1 0 0 0 0
36 21 2 0 0 0 0
37 4 1 0 0 0 0
37 22 1 0 0 0 0
37 23 2 0 0 0 0
38 5 1 0 0 0 0
38 24 1 0 0 0 0
38 25 2 0 0 0 0
39 6 1 0 0 0 0
39 26 1 0 0 0 0
39 27 2 0 0 0 0
40 7 1 0 0 0 0
40 28 1 0 0 0 0
40 29 2 0 0 0 0
41 8 1 0 0 0 0
41 30 1 0 0 0 0
41 31 2 0 0 0 0
42 9 1 0 0 0 0
42 32 1 0 0 0 0
42 33 2 0 0 0 0
43 10 1 0 0 0 0
44 34 1 0 0 0 0
44 43 2 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
47 45 1 0 0 0 0
48 46 1 0 0 0 0
48 47 2 0 0 0 0
49 45 1 0 0 0 0
50 46 1 0 0 0 0
51 47 1 0 0 0 0
52 11 1 0 0 0 0
52 48 1 0 0 0 0
53 21 1 0 0 0 0
54 23 1 0 0 0 0
55 25 1 0 0 0 0
56 27 1 0 0 0 0
57 29 1 0 0 0 0
58 31 1 0 0 0 0
59 33 1 0 0 0 0
M CHG 1 51 -1
M END
> <DATABASE_ID>
MMDBc0031571
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C([O-])=C(OC)C1O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,45-46,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
> <INCHI_KEY>
PQRHUHISITYRPH-WDXILIIOSA-M
> <FORMULA>
C48H75O4
> <MOLECULAR_WEIGHT>
716.1067
> <EXACT_MASS>
715.566535888
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
91.38962272657835
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,6-dihydroxy-2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-1,4-dien-1-olate
> <ALOGPS_LOGP>
8.50
> <JCHEM_LOGP>
11.884763132333333
> <ALOGPS_LOGS>
-6.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.566679679825373
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.256187379166511
> <JCHEM_PKA_STRONGEST_BASIC>
-3.575043944656824
> <JCHEM_POLAR_SURFACE_AREA>
72.75
> <JCHEM_REFRACTIVITY>
246.0321
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.82e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-1,4-dien-1-olate
> <JCHEM_VEBER_RULE>
0
$$$$