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5.4641
7.1962
6.3301
3.732
5.4641
7.1962
3.732
8.9282
5.4641
8.0622
8.9282
2.866
6.3301
8.9282
4.5981
9.7942
7.1962
10.6603
5.4641
4.5981
6.3301
6.3301
6.3301
7.1962
4.5981
8.0622
8.0622
5.4641
7.1962
8.9282
6.3301
2.866
5.4641
8.0622
3.732
9.7942
6.3301
2
8.0622
4.5981
8.0622
2.866
10.6603
9.7942
8.9282
5.4641
7.1962
9.7942
5.4641
7.1962
6.3301
6.001
4.5981
5.7932
5.7932
6.8671
6.6592
4.5981
8.0622
8.0622
4.9272
7.5947
6.7976
9.5388
9.1403
6.9407
6.5422
2.31
1.4631
1.69
4.9081
4.0611
4.2881
8.6822
8.0622
7.4422
2.556
2.3291
3.176
10.9703
11.1972
10.3503
8.6182
9.4651
9.2382
4.9272
7.7331
9.1742
9.7942
10.4142
4.9272
7.7331
6.3301
1.5
1.5
-1
0.5
3.5
4.5
-1.5
3.5
-2.5
0
0.5
-1
5
4.5
-3
2
-1.5
0.5
0.5
0
2
3
0
3.5
-1
3
2
-1.5
0.5
1.5
-3
0
4.5
5
-2.5
3
-4
0.5
-1
5
6
-3
3.5
0
-1.5
-4.5
-4.5
-1
-5.5
-5.5
-6
0.81
0.62
2.31
2.69
-0.31
3.81
-1.62
3.62
1.38
-1.81
0.9749
0.9749
1.3923
2.0826
-3.1077
-2.4174
1.0369
0.81
-0.0369
5.5369
5.31
4.4631
6
6.62
6
-2.4631
-3.31
-3.5369
2.9631
3.81
4.0369
-2.0369
-1.81
-0.9631
-4.19
-4.19
-1
-1.62
-1
-5.81
-5.81
-6.62
6
5
5
6
5
5
6
5
5
5
8
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8
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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
1250
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
18
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
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3E00000000000000000000000000000000000000344880000000000000010000001A00000000000C14B09803320880000400880220D20800020000200000088800000888192622803118A2300025C0010EA807C0E02C0E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4S,5R,6R)-4,5-diacetoxy-6-benzyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
acetic acid [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-oxanyl]methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
acetic acid [(2R,3R,4S,5R,6R)-4,5-diacetoxy-6-benzoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C33H42O18/c1-16(34)41-14-24-26(44-18(3)36)28(45-19(4)37)31(48-22(7)40)33(50-24)51-27-25(15-42-17(2)35)49-32(43-13-23-11-9-8-10-12-23)30(47-21(6)39)29(27)46-20(5)38/h8-12,24-33H,13-15H2,1-7H3/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BDMTWMBGISDBOQ-LZWHNZSHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
726.237114
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C33H42O18
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
726.67578
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
221
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
726.237114
51
10
10
0
0
0
0
0
1
1