Mrv1652307282022232D
70 75 0 0 1 0 999 V2000
-0.1047 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2986 -0.0697 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
-0.5181 4.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1078 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 4.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4099 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9470 1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 -1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5312 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6241 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0850 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 0.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5534 3.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2291 -1.2815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2616 -0.5922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6621 -1.2058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2910 0.2577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6295 -0.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9587 0.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1426 0.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8566 -0.0612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8919 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 3.4194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7681 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0897 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 2.5340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1958 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9965 -0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1178 -0.1625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4718 0.3505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7044 0.0476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9811 3.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 -1.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6425 -1.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5931 1.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8852 0.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 3.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5831 -0.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -1.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 0.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 2.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 0.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 4.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8752 -1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 -0.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3694 1.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 0.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 -0.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 4.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 1.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7638 -0.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3504 -0.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2391 0.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8257 0.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
11 2 1 0 0 0 0
13 12 1 0 0 0 0
14 12 1 0 0 0 0
16 15 1 0 0 0 0
18 17 1 0 0 0 0
23 3 1 6 0 0 0
24 4 1 1 0 0 0
25 5 1 6 0 0 0
26 15 1 0 0 0 0
26 19 1 0 0 0 0
27 10 1 1 0 0 0
27 13 1 0 0 0 0
28 19 1 0 0 0 0
28 20 1 0 0 0 0
29 16 1 0 0 0 0
30 20 1 0 0 0 0
30 26 1 0 0 0 0
31 21 1 0 0 0 0
31 29 1 0 0 0 0
31 30 1 0 0 0 0
32 22 1 0 0 0 0
32 29 1 0 0 0 0
33 21 2 0 0 0 0
33 32 1 0 0 0 0
34 17 1 0 0 0 0
34 24 1 0 0 0 0
35 14 1 0 0 0 0
35 23 1 0 0 0 0
36 22 1 0 0 0 0
37 18 1 0 0 0 0
38 23 1 0 0 0 0
38 33 1 0 0 0 0
39 25 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 6 1 0 0 0 0
43 7 1 0 0 0 0
34 43 1 6 0 0 0
44 36 2 0 0 0 0
45 38 2 0 0 0 0
46 8 1 0 0 0 0
39 46 1 1 0 0 0
47 9 1 0 0 0 0
41 47 1 6 0 0 0
48 11 1 0 0 0 0
40 48 1 1 0 0 0
49 24 1 0 0 0 0
49 37 1 0 0 0 0
50 25 1 0 0 0 0
50 42 1 0 0 0 0
51 27 1 0 0 0 0
51 36 1 0 0 0 0
28 52 1 6 0 0 0
42 52 1 1 0 0 0
35 53 1 6 0 0 0
37 53 1 1 0 0 0
23 54 1 1 0 0 0
24 55 1 6 0 0 0
25 56 1 1 0 0 0
26 57 1 6 0 0 0
27 58 1 6 0 0 0
28 59 1 1 0 0 0
29 60 1 6 0 0 0
30 61 1 1 0 0 0
31 62 1 6 0 0 0
32 63 1 1 0 0 0
34 64 1 1 0 0 0
35 65 1 1 0 0 0
37 66 1 6 0 0 0
39 67 1 6 0 0 0
40 68 1 1 0 0 0
41 69 1 1 0 0 0
42 70 1 6 0 0 0
M END
> <DATABASE_ID>
CDB006265
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@]1(C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OCC)[C@@]1([H])OC
> <INCHI_IDENTIFIER>
InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
> <INCHI_KEY>
GOENIMGKWNZVDA-RWGFPKGXSA-N
> <FORMULA>
C42H69NO10
> <MOLECULAR_WEIGHT>
748.011
> <EXACT_MASS>
747.492147426
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
87.10608683390845
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione
> <ALOGPS_LOGP>
4.63
> <JCHEM_LOGP>
6.318808221999998
> <ALOGPS_LOGS>
-5.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.449266546407788
> <JCHEM_PKA_STRONGEST_BASIC>
8.561483449594144
> <JCHEM_POLAR_SURFACE_AREA>
111.22000000000003
> <JCHEM_REFRACTIVITY>
201.21320000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-{[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006265
> <GENERIC_NAME>
Spinetoram J
$$$$