14982
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116
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17
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33
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255
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8.6036
11.3987
7.7434
17.2866
15.7767
6.8678
5.1396
5.1473
5.1357
7.7511
6.0191
6.86
5.1242
3.396
2.5357
3.4075
13.1307
11.3547
12.2647
13.9967
11.3467
13.1468
10.4112
12.2487
13.9967
14.8907
15.7967
14.8907
10.4278
15.7967
9.4716
12.2647
13.7735
9.48
11.3624
14.3389
13.1307
14.8656
16.7405
15.7967
9.9146
10.9146
16.7405
16.6666
15.2868
16.2867
7.7396
6.8716
6.0075
6.8793
6.0114
5.9998
6.8832
5.996
5.128
4.2678
4.2639
3.4037
13.0008
11.3499
13.3648
13.7559
11.8514
12.6497
15.6202
14.4861
15.2843
10.8361
10.0379
16.0058
16.4076
9.4704
13.2985
14.172
14.2484
9.2754
8.8683
11.9824
11.3672
10.7424
13.7563
14.551
14.9214
13.1307
14.6431
14.2573
16.9496
17.3514
9.3764
9.6066
10.3788
11.2266
11.4503
10.4527
17.3514
16.9496
16.3607
17.2059
16.9725
15.8201
14.9706
14.7534
7.7372
7.4074
17.5904
5.4718
7.4174
6.0138
6.0022
4.6038
4.6092
6.5341
5.6638
4.2702
7.7535
4.2615
6.8577
4.586
3.3936
2
-1.333
2.2193
0.1703
4.7789
5.6276
-2.3263
-1.3196
0.6803
-2.3196
2.1703
2.177
-4.3263
-5.3196
-4.313
-2.8096
-1.313
0.2193
0.2125
0.7193
0.7193
-0.8291
-0.8222
-1.3788
-1.3499
1.7193
2.254
1.7401
0.1847
0.7766
0.6985
-0.8363
1.7193
-0.5467
0.2486
1.2124
-0.2203
2.2193
3.3387
2.2754
3.8956
-2.2468
-2.2429
3.3604
1.2468
4.7558
4.7674
-0.8297
-1.3263
-0.823
0.6737
0.177
-2.823
1.6736
-3.823
-4.3196
-2.8163
-3.8163
-2.313
1.1443
-1.6791
-1.4026
-0.7067
-1.8259
-1.8228
2.6903
-0.2851
-0.2944
1.2432
1.2586
0.1148
0.8046
-1.4563
-0.9452
-1.0217
-0.1482
0.8339
0.1472
1.2077
1.8324
1.2172
-0.4324
-0.8029
-0.0082
2.8393
3.9174
3.2185
1.6917
2.3815
-1.9389
-2.7849
-2.555
-2.7787
-1.9309
-2.5547
3.2543
3.9441
0.7075
0.941
1.7861
5.072
5.2891
4.4396
-1.4497
-1.6384
5.3194
-0.5109
0.9816
0.797
-2.203
-1.0076
0.3724
-3.515
-4.6317
-2.1963
2.7903
-4.4363
-4.9463
-5.6276
-4.933
-2.4976
5
5
6
6
6
5
5
5
6
6
6
5
5
6
5
6
5
5
6
17
18
19
20
21
26
27
31
40
47
48
49
50
51
52
54
55
56
57
33
35
59
36
60
65
44
1
45
1
6
7
53
8
6
12
13
58
14
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3E000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LPLVUJXQOOQHMX-QWBHMCJMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
822.403786
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C42H62O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
822.93208
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
267
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
822.403786
58
19
19
0
0
0
0
0
1
5