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11.1645
7.3003
9.4782
4.7066
11.2453
5.7758
8.1207
6.3494
11.6524
9.2286
8.8328
7.0729
9.7389
6.2068
9.7311
6.2066
7.9389
7.9389
9.7389
6.2068
8.4316
7.0889
8.8328
7.0729
10.4751
5.2968
7.0889
8.077
10.2749
5.2968
9.2364
6.1909
11.0386
4.71
10.2306
5.2888
6.1909
8.9466
10.5717
6.6016
9.11
5.7066
9.9229
5.2888
7.7012
6.4681
11.2329
4.2579
6.6858
7.4725
11.7503
3.7953
10.8246
4.2754
11.0142
4.4894
11.8262
3.5945
5.6906
8.4962
11.7176
3.5156
9.9388
4.7986
12.7312
2.7387
8.8581
5.6651
11.7942
3.0892
12.8168
2.7112
10.4728
3.7273
2
3.6743
11.4272
8.2058
10.4675
4.2066
11.3233
9.1921
10.8356
4.7066
10.8672
9.6174
10.3704
10.1223
11.5086
8.1295
11.9701
10.8093
7.7576
8.3421
10.4501
11.0748
3.7316
3.7316
11.4121
11.0639
10.2592
5.2435
5.0166
4.1697
10.0688
10.4347
10.8951
11.4195
12.1222
8.312
7.537
7.947
0.4185
-2.94
3.4382
-2.2046
1.9467
-2.807
2.3624
-2.9706
-3.0087
-1.5428
1.1965
-0.8381
0.6827
-0.3381
1.7247
-1.3386
0.6619
-0.3381
-0.359
0.6619
2.1058
-1.8796
-0.8728
1.1619
1.4278
-0.845
2.2034
-1.9868
-1.2399
1.1687
2.7762
-2.4074
-0.5316
0.3666
2.4464
-1.8866
2.7311
-2.5409
1.2076
-2.243
2.5085
-2.2046
-2.2091
2.2103
3.8156
-3.4175
2.1434
-1.9103
3.6358
-3.7151
0.2363
-0.1094
-2.6768
2.4753
3.1748
-2.9258
1.2807
-1.1209
3.943
-3.6164
-2.193
1.7543
3.3466
-3.9262
1.791
-1.6679
3.4808
-4.514
-1.0366
0.8184
2.8264
-2.6832
-3.7328
3.719
-0.8352
-3.3277
-0.5328
-3.3327
3.5843
-1.3386
-1.5142
-3.3665
4.514
-0.4726
-2.3894
-2.4641
-1.8096
-3.0368
-3.9983
-1.2042
-0.8323
-0.5835
-3.7611
-2.7278
2.9645
3.4596
-0.94
-1.7371
4.2858
5.0905
4.7423
-0.7826
0.0644
-0.1626
-1.2679
-3.5724
-3.9092
-4.6119
-4.0875
-0.6117
-1.0218
-1.7968
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0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6170
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3C00000000000000000000001830000102040810304081020408000000010000001A00000000000E04A09802320E80000400880220D208000208002020000088010608880C27368C311A82302025E01108A807C8C8F08FC1000100000800008200020000100000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C80H22O10/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)76-64-52-44-36-28-20-15-16-18-21-25-19(16)27-23-17(15)22-26(20)38(44)46-40-29(22)33-31(23)41-35(27)43-37(25)45-39-30(21)34-32(24(18)28)42(36)56(64)58-48(34)49(39)59-62(68(58)76)69-70-61-60(66(54(46)52)78(70,76)80)50(40)47(33)57-55(41)63-51(43)53(45)65(59)77(69,79)75(63,79)67(57)61/h7-8H,5-6,9-10H2,1-4H3/t75?,76?,77?,78?,79-,80+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
MDNFOUKMFCBPNG-XQCRBRNWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
15.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1142.121297
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C80H22O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1143.02468
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C12C(=O)OCC3=CC(=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=O)OCC)C=C3OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)[C@@]12C(=O)OCC3=CC(=C(COC(=O)[C@]4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C21C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=O)OCC)C=C3OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
124
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1142.121297
90
6
2
4
0
0
0
0
1
1