60210728
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13.3923
5.5981
8.1962
3
13.3923
3
14.2583
3.866
12.5263
14.2583
3.866
13.8923
12.8923
2
2.5
12.5263
4.732
13.3923
4.732
11.6603
3.866
11.6603
5.5981
11.6603
4.732
10.7942
4.732
9.9282
3.866
10.7942
5.5981
9.9282
5.5981
9.9282
6.4641
9.0622
6.4641
9.0622
7.3301
8.1962
5.5981
8.1962
7.3301
14.4704
14.8689
2.3894
2.788
3.4675
4.2646
14.8689
14.4704
3.0369
2.19
1.9631
2
1.38
2
12.3554
12.5823
13.4292
13.3554
14.2023
14.4292
3.3291
11.1233
5.9081
6.135
5.2881
11.9703
11.1233
11.3503
5.269
12.1972
4.176
3.3291
3.556
10.2382
9.3913
9.6182
6.135
11.3312
5.0611
9.3913
10.4651
7.001
7.8671
9.5991
5.9081
5.0611
8.5062
7.6592
7.8862
5.2881
7.9841
7.5856
7.1181
6.7196
9.75
-9.75
-0.25
-8.25
6.75
-9.25
7.25
-7.75
7.25
8.25
-9.75
5.884
5.884
-8.25
-7.384
8.25
-8.25
8.75
-9.25
6.75
-6.75
8.75
-7.75
5.75
-6.25
5.25
-5.25
5.75
-4.75
4.25
-4.75
3.75
-3.75
2.75
-3.25
2.25
-2.25
1.25
-1.75
2.75
-1.75
0.75
-0.75
6.6674
7.3577
-9.1423
-9.8326
-10.2249
-10.2249
8.1423
8.8326
-7.074
-6.847
-7.694
-7.63
-8.25
-8.87
6.194
5.347
5.574
5.574
5.347
6.194
-6.44
7.06
-8.2869
-7.44
-7.2131
9.2869
9.06
8.2131
-6.56
5.44
-4.2131
-4.44
-5.2869
6.2869
6.06
5.2131
-5.06
3.94
-3.44
4.06
2.44
-3.56
-2.06
0.94
-1.2131
-1.44
3.2869
3.06
2.2131
-2.2869
1.3326
0.6423
-0.1674
-0.8577
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1250
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000000000E04A080020200000004008802A052000000000020000008080100004808041200210002100000800008A1030888C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-1-cyclohex-2-enone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-9-(3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C40H54O3/c1-29(17-19-35-33(5)37(41)21-25-39(35,7)8)13-11-15-31(3)23-27-43-28-24-32(4)16-12-14-30(2)18-20-36-34(6)38(42)22-26-40(36,9)10/h11-20,23-24H,21-22,25-28H2,1-10H3/b15-11+,16-12+,19-17+,20-18+,29-13+,30-14+,31-23+,32-24+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
TYSGZMLWBKXAII-AYIMODKESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
10.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
582.407296
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C40H54O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
582.85496
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCOCC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/COC/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
43.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
582.407296
43
0
0
0
8
8
0
0
1
3