5368397
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3.866
11.6603
5.5981
9.9282
3
12.5263
3
12.5263
3.866
11.6603
11.6603
3.866
2
2.5
13.5263
13.0263
10.7942
4.732
10.7942
4.732
11.6603
3.866
9.9282
5.5981
4.732
10.7942
10.7942
4.732
3.866
11.6603
5.5981
9.9282
9.9282
5.5981
6.4641
9.0622
9.0622
6.4641
5.5981
9.9282
8.1962
7.3301
8.1962
7.3301
2.3894
2.788
13.1369
12.7383
12.1972
4.403
2
1.38
2
3.0369
2.19
1.9631
13.5263
14.1463
13.5263
12.4893
13.3363
13.5632
12.1972
3.3291
5.9081
6.135
5.2881
9.6182
9.3913
10.2382
12.1972
3.3291
10.2573
5.269
4.176
11.3503
12.1972
11.9703
3.3291
3.556
6.135
9.3913
10.4651
5.0611
8.5252
7.001
7.6592
7.8671
9.6182
5.9081
5.0611
5.2881
10.4651
10.2382
8.7331
6.7932
-10.25
10.25
-9.25
9.25
-7.75
7.75
-8.75
8.75
-7.25
7.25
9.25
-9.25
-7.75
-6.884
7.75
6.884
7.75
-7.75
8.75
-8.75
6.25
-6.25
7.25
-7.25
-5.75
5.75
4.75
-4.75
-4.25
4.25
-4.25
4.25
3.25
-3.25
-2.75
2.75
1.75
-1.75
-1.25
1.25
1.25
-1.25
0.25
-0.25
-8.6423
-9.3326
8.6423
9.3326
9.56
-9.56
-7.13
-7.75
-8.37
-6.574
-6.347
-7.194
7.13
7.75
8.37
6.574
6.347
7.194
5.94
-5.94
-7.7869
-6.94
-6.7131
7.7869
6.94
6.7131
10.56
-10.56
6.06
-6.06
-3.7131
3.7131
3.94
4.7869
-3.94
-4.7869
-4.56
4.56
2.94
-2.94
3.06
-3.06
1.56
-1.56
0.7131
-0.7131
-0.94
-1.7869
0.94
1.7869
-0.06
0.06
3
3
11
12
2
1
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1340
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3800000000000000000000000000000000000000204000000000000000000000001A00000800000E14A080020200000002008802A052000200000020000008080140004808101200010000400004C0000881038888C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
MQZIGYBFDRPAKN-QISQUURKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
10.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
596.38656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C40H52O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
596.83848
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)O)C)\C)\C)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
74.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
596.38656
44
2
0
2
9
9
0
0
1
253