197775
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27
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12
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8
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29
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30
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35
2
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255
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6.2268
7.0043
9.0607
10.634
2.7792
2.4061
7.4442
7.2216
6.3207
8.0912
5.4197
6.8207
8.0214
5.8207
5.1972
7.0829
9.0576
8.4191
8.9131
4.6672
4.2067
9.8907
3.6695
9.9634
3.4377
10.1221
2
6.1017
8.0105
5.5813
7.3793
6.6827
5.9586
5.2621
6.5228
9.092
8.557
9.0236
8.2811
4.8121
4.0757
10.5189
9.9484
10.6957
1.4584
1.643
5.8348
5.5421
6.3686
-0.6037
-2.194
-2.4316
-1.674
-0.082
1.5524
1.8425
0.8676
0.4337
0.2942
0.8676
2.6244
-0.7451
2.6244
1.8425
-1.1971
0.7874
2.0651
-1.3632
0.1474
2.1649
-0.8924
0.4468
0.1901
1.4623
-2.6233
0.5999
-2.6244
1.1842
0.0144
2.8934
3.2288
3.2288
2.8934
-1.4628
1.4065
1.4606
2.203
2.6695
-0.4554
2.7709
0.4656
-3.2185
-2.8586
0.9017
0.0931
-2.0647
-2.8912
-3.184
5
5
8
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8
8
8
8
5
8
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8
8
8
8
8
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11
13
15
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17
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29
30
13
17
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21
2
24
22
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25
24
25
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
591
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A3800000000000000000000000000000122400000346080000580000048914000001E00000000000C3CF19807320E830004008002204200008208002020000888000E8C881F272284B11BA7302A65C0119EA807F0F0FF0EA0000100001840004000020000308000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XRBIHOLQAKITPP-SBHAEUEKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
383.136887
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H21NO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
383.39454
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
58.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
383.136887
28
3
3
0
0
0
0
0
1
1