Mrv0541 10221219202D
42 42 0 0 0 0 999 V2000
4.6691 7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 4.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 6.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 6.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 7.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 5.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 4.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 5.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 3.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 7.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 8.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 7.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 5.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 6.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 6.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 6.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 4.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0980 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
8 17 1 0 0 0 0
8 1 1 0 0 0 0
8 6 2 0 0 0 0
9 4 1 0 0 0 0
9 7 1 0 0 0 0
10 5 2 0 0 0 0
11 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 2 1 0 0 0 0
13 10 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
18 16 2 0 0 0 0
14 21 1 0 0 0 0
22 19 1 0 0 0 0
22 20 1 0 0 0 0
22 21 2 0 0 0 0
19 25 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
26 25 2 0 0 0 0
23 29 1 0 0 0 0
30 27 1 0 0 0 0
30 28 1 0 0 0 0
30 29 2 0 0 0 0
27 32 1 0 0 0 0
33 37 1 0 0 0 0
33 31 1 0 0 0 0
33 32 2 0 0 0 0
37 36 1 0 0 0 0
38 34 1 0 0 0 0
38 35 1 0 0 0 0
38 36 2 0 0 0 0
34 41 1 0 0 0 0
42 39 1 0 0 0 0
42 40 1 0 0 0 0
42 41 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB003827
> <DATABASE_NAME>
M2MDB
> <SMILES>
COC1=CC=CC(C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)CC=C(C)C)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-30(2)14-15-31(3)16-17-32(4)18-19-33(5)20-21-34(6)22-23-35(7)24-25-36(8)26-27-37(9)28-29-38-12-11-13-39(42-10)40(38)41/h11-14,16,18,20,22,24,26,28,41H,15,17,19,21,23,25,27,29H2,1-10H3/b31-16+,32-18+,33-20+,34-22+,35-24+,36-26+,37-28+
> <INCHI_KEY>
CSWHQXJYVAFCED-KBSPPPJMSA-N
> <FORMULA>
C40H58O2
> <MOLECULAR_WEIGHT>
570.8873
> <EXACT_MASS>
570.4436811
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
72.59793719670128
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol
> <ALOGPS_LOGP>
8.92
> <JCHEM_LOGP>
11.746595498000001
> <ALOGPS_LOGS>
-6.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788458249131034
> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153651452715
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
193.15610000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23437
> <GENERIC_NAME>
2-methoxy-6-(all-trans-octaprenyl)phenol
$$$$