Mrv1652307282022162D
66 72 0 0 0 0 999 V2000
12.5599 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0313 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8610 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3707 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6919 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1633 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6547 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0596 -6.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9087 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 -0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3230 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0873 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9553 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1910 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6710 2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5492 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3524 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1444 0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7944 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2098 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6064 1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 3.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5787 -3.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3990 -3.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2004 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 2.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1167 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5216 -4.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7013 -4.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9835 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2299 -4.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4455 -2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4933 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2858 -4.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2469 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0778 1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9942 -3.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 2.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7679 -5.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4084 -5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8144 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7478 -3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0112 1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3324 -3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9370 -5.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9647 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7290 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 -0.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 1.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 0 0 0 0
13 12 2 0 0 0 0
14 12 1 0 0 0 0
16 15 1 0 0 0 0
18 17 2 0 0 0 0
25 2 1 0 0 0 0
25 11 1 0 0 0 0
26 3 1 0 0 0 0
26 13 1 0 0 0 0
27 4 1 0 0 0 0
27 15 2 0 0 0 0
28 5 1 0 0 0 0
28 17 1 0 0 0 0
29 6 1 0 0 0 0
29 19 2 0 0 0 0
30 7 1 0 0 0 0
31 8 1 0 0 0 0
32 14 2 0 0 0 0
32 24 1 0 0 0 0
33 16 1 0 0 0 0
33 20 1 0 0 0 0
34 20 1 0 0 0 0
34 23 1 0 0 0 0
35 19 1 0 0 0 0
36 21 1 0 0 0 0
37 22 1 0 0 0 0
38 21 1 0 0 0 0
39 22 1 0 0 0 0
40 29 1 0 0 0 0
41 30 1 0 0 0 0
41 36 1 0 0 0 0
42 26 1 0 0 0 0
42 27 1 0 0 0 0
43 25 1 0 0 0 0
43 28 1 0 0 0 0
44 31 1 0 0 0 0
44 37 1 0 0 0 0
45 40 1 0 0 0 0
46 35 1 0 0 0 0
47 18 1 0 0 0 0
47 23 1 0 0 0 0
48 32 1 0 0 0 0
48 35 1 0 0 0 0
48 45 1 0 0 0 0
49 40 1 0 0 0 0
50 41 1 0 0 0 0
51 46 2 0 0 0 0
52 48 1 0 0 0 0
53 9 1 0 0 0 0
53 36 1 0 0 0 0
54 10 1 0 0 0 0
54 37 1 0 0 0 0
55 24 1 0 0 0 0
55 45 1 0 0 0 0
56 30 1 0 0 0 0
56 38 1 0 0 0 0
57 31 1 0 0 0 0
57 39 1 0 0 0 0
58 34 1 0 0 0 0
58 46 1 0 0 0 0
59 39 1 0 0 0 0
59 42 1 0 0 0 0
60 38 1 0 0 0 0
60 44 1 0 0 0 0
61 33 1 0 0 0 0
61 47 1 0 0 0 0
62 43 1 0 0 0 0
62 47 1 0 0 0 0
63 12 1 0 0 0 0
64 13 1 0 0 0 0
65 14 1 0 0 0 0
66 15 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006217
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C1=C(C)/C(OC2CC(OC)C(OC3CC(OC)C(O)C(C)O3)C(C)O2)C(C)\C([H])=C(/[H])\C(\[H])=C2/COC3C(O)C(C)=CC(C(=O)OC4CC(C1)OC1(C4)OC(C(C)CC)C(C)C=C1)C23O
> <INCHI_IDENTIFIER>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+
> <INCHI_KEY>
RRZXIRBKKLTSOM-IQQVKNEDSA-N
> <FORMULA>
C48H72O14
> <MOLECULAR_WEIGHT>
873.09
> <EXACT_MASS>
872.492206998
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
94.90703715408787
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10'E,14'E)-6-(butan-2-yl)-21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
> <ALOGPS_LOGP>
4.22
> <JCHEM_LOGP>
5.848432925000001
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.169097735979488
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904935832085
> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134180017
> <JCHEM_POLAR_SURFACE_AREA>
170.05999999999997
> <JCHEM_REFRACTIVITY>
231.17980000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10'E,14'E)-21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,11',13',22'-tetramethyl-6-(sec-butyl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006217
> <GENERIC_NAME>
Abamectin
$$$$