5770
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
8
8
8
8
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
6
7
7
8
8
9
9
10
10
10
11
11
11
12
12
12
12
13
13
13
14
14
14
15
15
15
16
16
17
17
18
18
18
19
19
20
21
22
22
22
23
23
24
24
26
26
27
28
28
28
29
29
30
31
31
32
32
34
34
34
35
35
36
36
37
37
38
39
40
40
40
42
42
42
43
43
43
44
44
44
19
28
20
30
25
34
25
30
33
40
38
42
39
43
41
44
16
17
22
21
27
61
13
14
15
45
17
18
46
16
47
48
19
25
49
21
50
51
52
20
53
54
20
55
56
23
24
57
58
24
26
59
60
27
29
31
62
63
64
32
65
35
33
66
33
67
68
69
70
36
37
39
71
38
72
41
41
73
74
75
76
77
78
79
80
81
82
83
84
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
12
13
15
14
45
2
1
13
12
17
18
46
1
1
15
12
19
25
49
1
1
16
10
21
14
50
2
1
19
1
20
15
55
2
1
20
2
19
18
56
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
10.954
12.3536
9.2094
7.9357
12.7071
2.6726
16.3102
15.6031
16.9356
8.6152
6.1621
9.2698
9.9668
8.2526
9.5891
7.946
9.6372
11.0314
10.6486
11.3746
6.9679
8.3061
6.6589
7.328
8.9114
5.6648
5.3584
11.9313
4.9832
13.0198
4.3492
3.9689
3.6498
8.5317
13.9988
14.3114
14.665
15.644
15.2904
2
15.9566
15.9975
14.9368
17.6018
8.6937
10.5282
7.6376
8.2246
9.775
7.3724
10.2503
9.6509
11.6444
11.0451
11.2548
11.5673
8.9201
8.3278
7.5602
6.8022
6.1611
11.8001
12.5372
12.0625
5.1811
4.165
3.5554
8.0758
8.1116
8.9877
13.8984
14.4712
2.4588
1.583
1.5412
16.5865
15.8037
15.4086
14.4745
14.5237
15.3991
18.0642
18.0149
17.1395
-2.0697
-0.5153
-2.5737
-1.3999
1.1803
1.9031
1.3136
-2.0776
-0.5862
2.1163
0.9988
0.1532
0.9273
0.3776
-0.8837
1.3731
1.9154
0.7181
-1.1175
-0.3112
1.581
3.0673
2.5321
3.2752
-1.6191
2.5295
1.5838
-2.2814
3.309
0.2304
1.3521
3.1007
2.1156
-3.309
0.0263
-0.9236
0.772
0.5678
-1.1277
2.643
-0.382
2.2634
-2.8233
0.1596
-0.4718
1.5655
0.2992
-0.2417
-1.4752
0.7459
2.008
2.5353
0.8107
1.338
-1.2476
-0.9005
3.1536
3.6869
3.8501
3.6038
0.3788
-2.8874
-2.4127
-1.6755
3.8966
0.7601
3.5626
-2.8888
-3.7649
-3.7292
-1.3859
1.3609
3.0601
3.1018
2.226
2.4573
2.8523
2.0696
-2.4102
-3.2857
-3.2364
-0.2535
0.6219
0.5726
8
8
6
6
5
5
6
5
8
8
8
8
8
8
8
8
8
8
8
8
8
8
11
11
12
13
15
16
19
20
21
23
26
26
27
29
31
32
35
35
36
37
38
39
21
27
45
46
25
50
1
2
23
26
27
29
31
32
33
33
36
37
39
38
41
41
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
1000
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F07F3C000000000000000000000000000001600000003C78C1020000000058B1F400001E00100000000D3CE19E0632CEF3C99400A80324F24C008288202522200899213EECD80D67F6C4B59B96312A67F01DCAE987FAFDFFDEA000010A000240004000061400348000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
QEVHRUUCFGRFIF-MDEJGZGSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
608.273381
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C33H40N2O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
608.6787
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
608.273381
44
6
6
0
0
0
0
0
1
1