313325
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3.8
6.3981
6.3981
4.666
2.934
4.666
6.4144
2.9176
9.0641
4.666
4.666
5.5321
5.5321
4.666
3.8
5.5321
3.8
5.5321
2.934
3.8
4.666
6.426
2.9061
6.426
2.9061
7.3321
7.3321
2
2
8.1962
4.1291
5.203
5.5321
5.5321
5.203
3.2631
2.3234
2.7219
6.4188
6.935
2.9132
6.3981
5.203
7.8678
1.4643
1.4643
2.397
8.5929
7.7958
6.9478
2.3843
9.5998
1.0204
0.5204
2.5204
3.5204
3.5204
-3.4796
-3.5142
-3.5142
-0.9521
0.5204
-0.4796
1.0204
2.0204
2.5204
2.0204
-0.9796
-0.9796
-1.9796
2.5204
-1.9796
-2.4796
-0.4449
-0.4449
-2.5143
-2.5143
-0.9588
-2.0004
-0.9588
-2.0004
-0.4555
0.2104
-0.1696
0.4004
2.6404
2.8304
1.7104
2.628
1.9378
0.175
0.8304
0.175
3.1404
3.8304
-2.3125
-0.6467
-2.3125
3.8304
0.021
0.0179
-3.8304
-3.8304
-0.64
3
3
3
3
3
3
8
8
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
630
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
7
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371E0783C000000000000000000000000000000000000003460C1000000000000C14000001A00000800000D14A098023006800006008802A05200000200002420000888010608C809363682151282714025E0110B9907C8ECFCCEC0000300001800008000060000300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
1,8-dihydroxy-3-methylol-10-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)-10H-anthracen-9-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
AFHJQYHRLPMKHU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
-0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
418.126382
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C21H22O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
418.39398
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
168
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
418.126382
30
6
0
6
0
0
0
0
1
89