30231
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59
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16
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44
2
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45
2
1
18
6
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22
46
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1
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47
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7
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48
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16
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18
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50
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8
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9
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27
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255
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4.269
5.135
6.001
2.5369
6.001
2.5369
4.269
6.001
7.7331
3.403
9.4651
7.7331
9.4651
14.6613
14.6613
4.269
3.403
3.403
5.135
5.135
5.135
4.269
6.001
6.8671
6.8671
4.269
7.7331
6.8671
6.8671
7.7331
8.5991
7.7331
8.5991
9.4651
10.3312
11.1972
12.0632
12.9292
12.0632
13.7953
12.9292
13.7953
14.6613
4.8059
3.403
3.403
5.135
5.135
5.135
4.8059
6.538
7.404
6.8671
4.481
4.8796
7.4231
8.27
8.0431
2
2
4.269
6.538
8.27
3.403
6.3301
7.7331
10.7297
9.9326
10.0021
7.1962
10.7987
11.5957
12.9292
11.5263
12.9292
14.6613
15.2813
14.6613
14.0413
0.905
-1.595
0.905
-0.095
-0.095
-2.095
2.905
3.905
2.905
-3.595
-0.095
-3.095
-3.095
-0.095
-2.095
-0.095
-0.595
-1.595
1.405
2.405
-0.595
-2.095
2.905
2.405
1.405
-3.095
0.905
-0.595
-1.595
-0.095
-0.595
-2.095
-1.595
-2.095
-1.595
-2.095
-1.595
-2.095
-0.595
-1.595
-0.095
-0.595
0.905
0.215
0.025
-2.215
0.785
3.025
0.025
-2.405
3.215
2.095
0.785
-3.6776
-2.9873
0.3681
0.595
1.4419
-0.405
-1.785
3.525
4.215
2.595
-4.215
-1.905
0.525
-1.12
-1.12
-0.405
-3.405
-2.57
-2.57
-2.715
-0.285
0.525
-2.715
0.905
1.525
0.905
5
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8
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28
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37
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41
1
4
6
1
7
5
26
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42
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
882
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
15
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783C00000000000000000000000000000000000000346881000000000000014000001A00000800000C14B09803320E800006008802A05200000208002420000888010688C81D373686351AA27963A5E0150FB907C8ECFCCE20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,6-bis(oxidanyl)phenyl]-3-(4-methoxy-3-oxidanyl-phenyl)propan-1-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ITVGXXMINPYUHD-CUVHLRMHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
612.20542
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C28H36O15
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
612.57644
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
245
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
612.20542
43
10
10
0
0
0
0
0
1
178