16149222
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255
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4.9691
7.2753
5.7668
5.5727
5.6879
8.2922
7.3114
6.6879
5.0644
8.9006
7.0889
6.9126
8.6811
5.2869
8.8709
4.0739
7.798
6.1879
6.36
7.9585
9.553
4.5344
8.1634
6.0941
9.6746
3.3049
6.5302
7.8886
9.9408
3.5367
5.0321
9.4906
6.9502
7.4892
9.6813
3.5452
8.7243
4.7613
10.8603
2.9512
8.3476
6.6165
9.7764
4.8555
2.6197
9.8044
7.6109
7.5578
11.1046
3.3556
9.3003
5.6139
2.0516
9.488
7.506
6.1341
10.5315
3.7044
9.642
5.6725
11.0795
2
6.5782
9.0716
4.5719
5.5951
7.6139
6.6567
6.0954
7.636
6.6994
6.5158
5.8117
8.2184
4.0814
5.3525
8.5642
5.6236
5.6457
7.779
8.251
8.4246
8.8032
8.0123
3.7959
3.5311
4.367
-0.2876
-1.999
-1.8251
-1.6811
0.9985
0.2233
0.2167
0.9985
0.2167
0.9926
-0.7583
1.9532
1.9485
-0.7583
-0.9627
0.539
2.3752
-1.1921
2.7775
-1.3317
1.4797
-1.4784
3.3052
-2.2295
-0.3847
-0.1636
3.7621
-2.371
0.5688
-1.1791
-2.333
2.4525
-2.8229
4.0427
-2.5747
0.8698
-3.007
1.3275
0.8973
-2.019
4.5352
-3.8018
3.3999
-3.352
0.3741
-1.5301
-4.0994
5.139
1.8426
-2.9596
4.2675
-4.055
-0.4834
-4.4802
-5.1376
4.79
2.6718
-3.9323
5.1884
-5.0968
-0.0846
-1.5108
-5.615
5.988
-5.746
-5.988
0.9564
1.2413
0.4224
-0.0362
-0.3655
-1.3486
-0.8261
-1.6665
-0.7482
1.52
-0.3339
0.8247
-0.0044
-0.6395
0.0427
-2.2512
-1.4603
-1.0818
-0.1978
-1.0337
-1.2985
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5260
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07C3800000000000000000000000000000102040810306081020408000040014000001A00000000000F008098020208C0000400880200D0080002000020000000880100008808203688101080200025A00008880788C8F08FC0000200001000008000040000200000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C71H12O4/c1-74-69(72)71(70(73)75-2)3-5-6(4-71)8-10-9-7(5)11-15-20-14(10)22-18-12(8)16-19-13(9)21-17(11)25-31-23(15)33-28(20)38-30(22)40-36-26(18)32-24(16)34-27(19)37-29(21)39-35(25)45-41(31)51-43(33)53-48(38)50(40)58-56-46(36)42(32)52-44(34)54-47(37)49(39)57-55(45)63-59(51)61(53)66(58)68-64(56)60(52)62(54)65(57)67(63)68/h7-8H,3-4H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
YUSHRKHFRVLGFR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
16.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
928.073559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C71H12O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
928.85258
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1(CC2=C(C1)C3C4=C5C2C6=C7C8=C4C9=C1C3=C2C3=C5C4=C6C5=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C1C%16=C2C%14=C3C%12=C4%10)C1=C2C3=C4C%10=C%12C(=C6C6=C%11C%11=C%13C%15=C%13C%17=C2C2=C4C%12=C6C%11=C%132)C5=C7C%10=C8C3=C91)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1(CC2=C(C1)C3C4=C5C2C6=C7C8=C4C9=C1C3=C2C3=C5C4=C6C5=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C1C%16=C2C%14=C3C%12=C4%10)C1=C2C3=C4C%10=C%12C(=C6C6=C%11C%11=C%13C%15=C%13C%17=C2C2=C4C%12=C6C%11=C%132)C5=C7C%10=C8C3=C91)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
928.073559
75
2
0
2
0
0
0
0
1
1