108058
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3.8611
3.732
8.1003
5.428
3.9381
8.0622
6.3301
5.6787
2.866
5.4641
6.3301
6.3301
4.5981
5.4641
4.5981
5.2549
4.2662
5.448
6.3301
7.1962
4.0624
5.6537
7.1962
7.2401
4.9182
6.3461
4.4481
7.2482
4.9381
6.6313
7.1962
5.0219
2.866
4.2781
5.8874
2
4.6841
4.918
8.0622
6.8671
3.8211
4.7247
4.5981
3.421
6.0201
6.8671
6.6401
7.8067
7.4082
3.4725
3.8105
6.8862
7.7331
7.5062
5.4967
6.3437
4.4409
3.8282
4.4553
7.7863
6.5008
7.2374
6.7618
3.6718
6.4541
2.31
1.4631
1.69
4.3736
5.4514
4.6018
4.3847
7.4422
8.0622
8.6822
-0.4274
1.7396
1.2365
4.5131
3.6298
-1.7604
-1.7604
-5.2696
0.2396
-0.2604
0.2396
1.2396
0.2396
1.7396
1.2396
-1.2322
-1.3352
2.7811
-0.7604
-0.2604
-2.3022
-2.1363
0.7396
1.7465
-2.7963
3.3089
2.7696
2.7881
3.6413
-2.3468
-1.2604
-3.7909
1.2396
-4.4594
-4.2916
1.7396
-5.3733
5.3733
-2.7604
0.5496
0.5844
2.159
1.8596
-1.4252
-1.2973
-1.0704
-0.2234
-0.368
0.3223
-2.1113
-2.8687
0.2027
0.4296
1.2766
-3.0192
3.9289
3.3896
2.7624
2.1496
3.096
-2.9529
-2.4772
-1.7406
-4.33
-4.04
2.2766
2.0496
1.2027
-5.9099
5.6895
5.9066
5.0571
-2.7604
-3.3804
-2.7604
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1160
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
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
00000371F0783C00000000000000000000000000000122440000304000000000100048818000001A00000000000F14A09802320C800004408802A8D288000208002420000888010608C80D261204350A821920A4C0110A2983CAEEFCEF8000000000000000C000060000308000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NHOIBRJOQAYBJT-IMGVWCFESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
540.235933
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C30H36O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
540.60144
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
540.235933
39
9
9
0
0
0
0
0
1
1