30322
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15
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114
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255
1
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18.3157
17.4497
12.9226
19.5754
12.0624
21.336
9.4586
9.4663
8.5945
5.9945
6.0022
4.2625
4.274
2.5381
18.3157
17.4497
16.5837
18.3157
15.6737
15.6656
17.4497
16.5837
19.2619
19.2619
17.4658
16.5677
19.8456
14.7468
18.3157
14.7302
15.6814
13.799
13.7906
19.5726
18.9862
20.5242
20.5259
12.0586
11.1906
10.3265
11.1983
10.3304
11.2022
8.5983
7.7342
6.8663
7.7265
6.8624
7.7227
5.1304
5.1343
4.2702
3.3984
3.4022
2.5304
18.1891
17.3198
15.6689
16.9128
16.3716
15.9731
19.8744
19.0109
19.7993
17.6838
18.0749
16.1704
16.9687
20.3064
20.3064
15.155
14.3569
18.9357
18.3157
17.6957
14.3329
15.1312
16.3014
15.6862
15.0614
13.5944
13.1873
13.2555
18.8527
16.9128
18.5262
18.5248
21.0252
12.0562
10.7903
11.5873
9.7908
11.7364
10.3328
11.8222
11.2046
10.5822
9.4562
8.6007
8.1346
7.3376
6.8687
8.2623
6.86
7.1027
7.7203
8.3427
6.0046
5.128
5.7444
5.3486
3.7344
3.396
2.8641
2.2225
1.9923
2.8384
3.7383
2
-1.5584
1.9416
-2.6107
3.3149
-1.1074
3.5906
-2.5973
-0.5973
-2.094
-2.584
-0.584
-2.5773
0.4227
-0.5706
-0.5584
-1.0584
-0.5584
0.4416
-1.0652
-2.1068
0.9416
0.4416
0.7464
-0.8631
-2.0999
-2.6276
-0.0584
-0.5011
1.4416
-2.6565
-0.0652
-1.0291
-2.114
1.6969
2.5069
2.0043
3.0043
-2.1074
-2.604
-2.1007
-0.604
-1.1007
0.396
-1.094
-0.5907
-1.0873
-2.5907
-2.0873
-3.5906
-2.0806
-1.0807
-0.5773
-2.074
-1.074
-2.5706
-1.4777
-0.1334
-2.9568
1.2516
1.0243
0.334
0.8426
-1.43
-1.1723
-2.6803
-1.9844
-3.1036
-3.1005
-0.4731
0.3564
-0.0345
-0.0191
1.4416
2.0616
1.4416
-3.1325
-3.1294
-0.07
0.5548
-0.0605
-0.4438
-1.1304
-1.8009
-1.8684
2.2516
2.9226
2.0929
1.639
-2.7274
-3.0774
-3.0805
-1.7886
-0.2961
-0.4807
0.3936
1.016
0.3984
-3.2173
-0.474
-0.1173
-0.1142
-0.4673
-2.9027
-2.7073
-3.5883
-4.2106
-3.593
0.036
-2.7006
-1.1907
-0.4989
-0.2653
-2.694
-1.3819
-2.0325
-2.8786
-3.1088
0.7347
-0.8786
5
5
6
5
5
5
5
3
5
5
6
5
6
6
5
6
5
6
5
6
5
15
16
17
18
19
20
21
23
33
38
40
41
42
44
46
47
48
50
52
53
54
1
56
57
29
31
58
2
34
3
3
7
43
8
8
11
49
10
10
13
55
14
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1450
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3C000000000000000000000000000001820000003468D1020000000060C00000001A00000800000F54B08003020800000600880220D208000000002000000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C00006100030000180000C000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25?,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LTMHDMANZUZIPE-YUICGFAKSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
780.429607
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C41H64O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
780.93846
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
203
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
780.429607
55
21
20
1
0
0
0
0
1
1