16154327
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37
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1
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91
3
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30
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5.509
8.7944
6.1985
8.9962
3.8159
5.1168
3.7052
3.6514
2.5409
4.7992
6.5195
6.561
7.4055
10.7383
6.0848
4.9613
10.3724
7.4053
5.1838
9.6739
6.3844
8.8417
8.1541
7.9244
6.9857
5.5848
7.9448
11.9281
4.648
5.62
7.9818
3.0479
9.8308
7.5556
7.7762
6.4306
8.3987
7.2774
7.2082
6.5848
8.5054
9.74
8.2695
4.6748
6.7887
3.7373
8.644
7.4738
5.7531
13.8001
8.0457
4.3118
6.647
6.8428
8.1385
8.6944
8.2272
13.2645
6.3815
7.7878
6.6008
9.3989
9.6942
4.7114
6.1556
3.8281
5.6581
3.4424
2.9075
10.6401
6.6764
11.3191
10.419
4.8061
4.4179
4.6507
4.6914
9.7876
3.4109
4.5837
4.0228
10.1833
3.2252
5.0498
3.5398
4.0782
3.8021
3.269
2
5.2314
11.2053
10.2423
4.6041
5.0927
9.7518
10.391
2.811
4.0018
4.1245
4.0937
10.7527
10.4286
9.6139
4.5013
5.3388
5.5984
4.6943
2.6571
1.4785
1.6646
2.5215
5.7905
5.4994
4.6723
4.1139
5.6013
5.4248
3.8811
-1.7853
-4.9055
-3.2622
-3.9821
2.045
0.9672
5.03
4.0309
4.5664
-4.8229
-3.6086
-2.1998
-2.7664
2.6523
-3.1747
-0.6037
6.4097
-4.61
1.7423
-5.5857
-3.1747
-1.418
-3.3575
0.9643
2.5951
-0.4422
5.4038
2.4028
-1.7722
-4.7915
0.626
4.4521
4.683
-4.1747
-2.1998
-1.418
-1.9227
-2.9467
-0.4415
-0.9111
-4.8758
-1.2798
-1.6156
-0.1482
1.422
-0.4121
3.5172
3.7962
0.9544
-4.0718
-4.3337
-3.4895
-2.4159
-2.3839
-2.833
-1.5143
-0.3764
-3.796
2.5606
-0.0362
3.2717
0.0725
0.318
0.5995
-0.4712
-1.0472
1.5789
-3.0084
0.7979
1.9258
-2.5607
-4.0207
3.5706
5.7178
-0.891
-5.7515
2.8518
6.6362
0.0729
-6.6362
1.9972
1.8526
0.8907
1.0536
1.204
1.869
-5.2307
-0.356
4.1844
3.098
5.0989
5.5751
-0.7346
-0.7032
-5.3349
-6.1314
6.3909
7.2056
6.8816
-6.9252
-7.1847
-6.3472
1.7833
1.1536
1.5394
0.6826
0.8686
1.601
2.4281
2.137
3
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37
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30
24
28
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76
33
31
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45
38
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31
50
32
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48
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61
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60
46
64
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68
48
70
71
53
66
58
63
63
65
65
69
67
55
59
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72
62
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85
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0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
4050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
10
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07C3C00000000000000000000001830000183060C183060C183060C000000015400001A00000000000F04A09802320EC0000400880220D208000208002020000088010608880C27368C311A82302025E01108A807C8C8F08FC1000300001800008200060000300001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C80H24O10/c1-5-87-71(81)79-73(83)89-9-11-7-14(86-4)12(8-13(11)85-3)10-90-74(84)80(72(82)88-6-2)77-67-51-35-17-15-31-19-23(35)43-27-29-41-21-25-37-18-16-33(21)49-50-34(16)22-26-38(18)54(53(37)69(77)61(45(25)29)59(43)67)70-62-46(26)30-28-40-20(24-36(17)52(51)68(78(70,77)80)60(62)44(24)28)32(15)48-47(31)63-55(39(19)27)57(41)65(49)75(63,79)76(79)64(48)56(40)58(42(22)30)66(50)76/h7-8,47,63H,5-6,9-10H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BYIVVGDGKYKAIV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
14.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1144.136947
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C80H24O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1145.04056
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C12C(=O)OCC3=C(C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C%12=C%12C11C%14=C%14C%15=C%16C%17=C%18C(=C%15%13)C4=C9C7=C%18C4=C5C5=C7C6=C6C8=C%10C8=C6C6=C9C%10=C8C%11=C%12C%10C8C12C1=C%14C%16=C2C%10=C1C8=C9C(=C67)C%10=C5C2=C%174)C(=O)OCC)C(=C3)OC)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C12C(=O)OCC3=C(C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C%12=C%12C11C%14=C%14C%15=C%16C%17=C%18C(=C%15%13)C4=C9C7=C%18C4=C5C5=C7C6=C6C8=C%10C8=C6C6=C9C%10=C8C%11=C%12C%10C8C12C1=C%14C%16=C2C%10=C1C8=C9C(=C67)C%10=C5C2=C%174)C(=O)OCC)C(=C3)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
124
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1144.136947
90
8
0
8
0
0
0
0
1
1