228563
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
8
8
8
8
8
8
8
8
8
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
2
2
3
3
4
5
5
6
7
7
8
9
10
10
10
11
11
12
12
13
13
14
15
15
16
16
18
19
19
19
20
20
20
21
21
21
22
23
23
24
24
25
26
26
27
27
28
28
29
29
30
31
31
31
32
32
32
33
34
34
36
36
36
37
38
39
39
39
40
40
40
10
11
14
25
17
30
22
33
37
30
35
38
37
38
16
19
20
12
13
14
18
17
21
15
17
22
18
41
42
43
44
45
46
47
48
24
49
50
23
25
26
27
51
52
28
29
31
32
33
53
34
54
36
55
56
57
58
59
60
35
35
61
62
63
64
39
40
65
66
67
68
69
70
1
1
1
1
1
1
2
1
1
2
1
1
2
2
1
1
1
1
2
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
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
10.7779
7.2419
9.0019
7.2535
2.8718
10.734
2.8795
3.732
3.7513
10.786
9.8679
9.0019
9.8679
8.1359
8.1359
9.8839
9.0019
8.9858
11.2893
11.786
10.734
7.2419
6.3359
11.6
6.3359
5.4718
12.466
4.6038
5.4756
9.8679
13.332
12.466
3.7398
4.6116
3.7436
9.8679
2.868
2.8834
2
2.0193
9.8815
8.4454
11.825
11.6014
10.7536
11.7836
12.406
11.7884
10.3354
11.1325
11.6
5.8001
4.6014
6.0138
13.642
13.869
13.022
11.846
12.466
13.086
4.6139
9.2479
9.8679
10.4879
2.3079
1.4619
1.6921
1.7072
1.4835
2.3313
1.5693
1.5971
-1.4375
-1.4721
0.0283
-1.4375
-1.9717
1.5316
-3.4683
2.6109
1.0625
1.5625
0.0625
1.0625
0.0625
3.1317
-0.4375
2.604
3.475
2.6071
-0.4375
-0.4722
0.0417
0.0625
1.0833
-0.4617
-0.4375
0.035
-1.4617
-1.9375
0.0625
-1.4375
-0.4684
-1.965
-1.4684
-2.9375
1.0283
-2.9717
1.525
-3.475
3.7517
2.9078
3.1629
4.0108
3.7871
1.9871
2.6047
3.2271
-0.9125
-0.9125
0.6825
1.3954
0.655
-1.7696
-0.4745
0.3725
0.5994
-1.4375
-2.0575
-1.4375
-2.585
-2.9375
-3.5575
-2.9375
2.0631
1.8329
0.9868
-2.9393
-3.7871
-4.0108
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
11
11
12
13
14
15
15
22
23
26
26
28
29
33
34
14
25
12
13
14
17
15
17
22
23
25
28
29
33
34
35
35
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1110
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783C00000000000000000000000000000000000000306081000000000000814000001A00000000000C44A09802320E800004008802A0D208000208002420000888010688C80D273684351A823B62A5E0150AA98788ECFCCE20000308000840004000061000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-acetoxy-4-[5-acetoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-pyrano[2,3-h]chromen-3-yl]phenyl] acetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
acetic acid [2-acetyloxy-4-[5-acetyloxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-3-pyrano[2,3-h][1]benzopyranyl]phenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-acetyloxy-4-[5-acetyloxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]phenyl] acetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-acetyloxy-4-[5-acetyloxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxidanylidene-pyrano[2,3-h]chromen-3-yl]phenyl] ethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
acetic acid [2-acetoxy-4-[5-acetoxy-4-keto-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-3-yl]phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C31H30O9/c1-16(2)8-10-21-28-22(12-13-31(6,7)40-28)29-26(30(21)39-19(5)34)27(35)23(15-36-29)20-9-11-24(37-17(3)32)25(14-20)38-18(4)33/h8-9,11-15H,10H2,1-7H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PEPZRPSXMUHEEA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
546.188983
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C31H30O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
546.5645
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
546.188983
40
0
0
0
0
0
0
0
1
1