5280363
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255
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7.482
10.3299
8.5698
2.5896
2.0544
7.7608
8.5698
8.0698
9.3788
9.0698
6.8097
8.5698
6.0666
9.4358
9.4358
5.1155
10.3018
10.3018
4.9076
11.1679
3.9565
11.1679
3.7486
12.0339
2.7976
7.3224
9.1222
8.3512
9.4758
9.005
9.6762
7.1008
6.3211
8.0328
7.7342
10.7906
6.1955
9.9727
8.8989
4.6548
10.5139
10.9124
10.0898
9.6912
5.5272
4.9939
11.3799
11.7784
8.5698
3.3369
3.8702
10.9558
10.5573
4.3682
3.8349
12.3439
12.5708
11.7239
2
-3.8907
-1.8216
1.4571
1.3707
-0.2766
-2.1307
-1.5429
-3.0817
-2.1307
-3.0817
-1.8216
-0.5429
-2.4908
-0.0429
0.9571
-2.1818
1.4571
2.4571
-1.2036
2.9571
-0.8946
3.9571
0.0836
4.4571
0.3926
-2.5691
-1.2614
-3.6341
-1.5183
-3.6983
-3.2106
-1.2742
-1.4399
-0.2329
-4.4571
-2.2365
-3.0972
-0.3529
0.6471
-2.5966
0.8745
1.5648
3.0397
2.3495
-1.182
-0.5896
2.3745
3.0648
2.0771
-0.9162
-1.5086
4.5397
3.8495
0.1052
0.6975
3.9202
4.7671
4.9941
1.5623
6
5
6
6
5
6
7
8
9
15
11
12
1
2
3
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
432
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800141200010000500005C000081003C8C0A00E8000000000000000000000000000000084000C000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PXGPLTODNUVGFL-YNNPMVKQSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H34O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.48096
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
98
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
25
5
5
0
2
2
0
0
1
1