60196433
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255
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9.1814
11.9764
8.3211
17.8643
16.3544
7.4455
5.7173
5.725
5.7134
8.3288
6.5968
7.4378
5.7019
3.9737
3.1134
3.9852
10.6408
10.6408
10.6408
0.5369
13.7084
11.9324
12.8424
14.5744
11.9244
13.7245
10.9889
12.8264
14.5744
15.4684
16.3744
15.4684
11.0056
16.3744
10.0493
12.8424
14.3512
10.0577
11.9401
14.9166
13.7084
15.4433
17.3182
16.3744
10.4923
11.4923
17.3182
17.2443
15.8645
16.8644
8.3173
7.4493
6.5852
7.457
6.5891
6.5775
7.4609
6.5737
5.7057
4.8455
4.8416
3.9814
13.5785
11.9276
13.9425
14.3336
12.4291
13.2274
16.1979
15.0638
15.862
11.4138
10.6156
16.5835
16.9853
9.5142
13.8763
14.7497
14.8262
9.8531
9.446
12.5601
11.9449
11.3201
14.334
15.1287
15.4991
13.7084
15.2208
14.8351
17.5273
17.9291
10.9565
11.8043
9.9542
12.028
10.1844
11.0304
17.9291
17.5273
16.9385
17.7836
17.5502
16.3978
15.5483
15.3312
8.3149
6.9112
18.1681
6.5828
7.9952
6.051
6.5799
5.1815
5.1869
6.5713
5.1676
8.3312
4.8479
4.8392
7.4354
5.1637
3.9713
1.0739
0
0.2269
0.8469
11.1777
11.1777
10.1038
10.1038
11.1777
10.1038
4.2946
7.8469
5.7979
10.4065
11.2551
3.3012
4.3079
6.3079
3.3079
7.7979
7.8045
1.3012
0.3079
1.3146
2.8179
4.3146
13.2947
15.8441
18.3936
9.4517
5.8469
5.84
6.3469
6.3469
4.7984
4.8054
4.2487
4.2776
7.3469
7.8815
7.3677
5.8122
6.4041
6.3261
4.7912
7.3469
5.0808
5.8762
6.84
5.4072
7.8469
8.9662
7.9029
9.5232
3.3808
3.3846
8.9879
6.8744
10.3833
10.3949
4.7979
4.3012
4.8046
6.3012
5.8046
2.8046
7.3012
1.8046
1.3079
2.8112
1.8113
3.3146
6.7719
3.9484
4.225
4.9209
3.8016
3.8047
8.3178
5.3424
5.3332
6.8708
6.8862
5.7424
6.4322
5.1043
4.6823
4.6059
5.4794
6.4614
5.7748
6.8352
7.46
6.8448
5.1951
4.8246
5.6193
8.4669
9.5449
8.846
7.3192
8.009
3.0726
2.8489
3.6887
3.6967
2.8426
3.0728
8.8818
9.5716
6.3351
6.5685
7.4137
10.6995
10.9167
10.0672
4.1779
3.9933
10.947
4.1846
6.6091
5.4966
3.4246
4.62
6
1.1846
1
8.4178
3.4312
1.1913
0.6812
0
0.6946
9.7617
9.1417
9.9887
8.9148
16.1541
18.7036
18.7036
16.1541
13.6047
13.6047
5
5
6
6
6
5
5
5
6
6
6
5
5
6
5
6
5
5
6
21
22
23
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25
30
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35
44
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60
61
37
39
63
40
64
69
48
1
49
1
6
7
57
8
6
12
13
62
14
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
19
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07E3E000000000000000000000000000000000000003468C1820000000000C00000001A00100800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
ammonium;(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-carboxylate;trihydrate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
ammonium;(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-oxanecarboxylate;trihydrate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
azanium;(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-carboxylate;trihydrate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
azanium;(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-carboxylate;trihydrate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
ammonium;(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-carboxylate;trihydrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H62O16.H3N.3H2O/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);1H3;3*1H2/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
iupac.org
2012.11.26
RSPXVECNDMCBGQ-YMYWBCTMSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
893.462029
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H71NO19
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
894.00844
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
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.[NH4+].O.O.O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
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.[NH4+].O.O.O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
274
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
893.462029
62
19
19
0
0
0
0
0
5
5