122738
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255
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6.7942
9.5801
5.8505
11.3503
5.9693
7.8201
9.9024
10.103
3.4977
2.212
12.2066
13.9425
7.4782
6.4933
7.8201
6.1513
8.1209
8.6862
8.6862
10.4862
10.4862
9.5801
7.7789
6.9541
5.1665
7.8201
9.1438
6.9541
11.3503
8.436
9.8195
4.8245
9.4632
4.5237
11.3464
12.2182
3.8397
3.5389
3.1969
12.2105
13.0823
13.0784
6.9318
5.8827
5.9393
11.0237
11.0237
9.9737
9.1755
6.4172
5.2399
8.2173
10.4296
5.223
4.7357
11.3479
10.8083
12.2206
5.7573
7.2832
10.4874
3.1403
13.6204
9.8887
3.8962
2
12.7424
14.4807
-2.0968
0.6877
0.3751
2.7465
1.3961
3.7224
-0.1351
-3.3268
-3.5574
-2.0253
-1.8051
-0.8118
-0.2174
-0.391
0.7224
-1.3307
-0.9834
1.2224
2.2224
2.2432
1.2015
2.757
-1.9231
1.2224
-1.5044
2.7224
-0.7867
2.2224
0.6982
-2.7312
-1.5795
-2.4441
-2.5583
-0.7383
-0.3018
1.1949
-2.6177
-0.9119
-1.8516
-0.8051
0.6915
-0.3085
0.4337
-0.4987
-1.9133
1.9342
1.5105
3.236
3.2268
2.5324
0.2674
-3.3114
-1.4694
-2.919
-0.1557
3.3665
-0.6097
1.8148
1.9787
4.0324
-0.3404
-0.437
0.9995
-3.9086
-4.0324
-2.6079
-2.1172
-0.5039
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
925
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
10
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783C000000000000000000000000000000000000003468C1820000000000915400001A00000800000D14A098023006800006008002204200000208002020000888000688880D372286311A827821A5C0150BB807C0E0FC0EA0000308000840004000061000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-8-[(2R,3R,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XFZJEEAOWLFHDH-NFJBMHMQSA-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
578.142426
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H26O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
578.52024
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
221
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
578.142426
42
5
5
0
0
0
0
0
1
986