5281243
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255
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3.866
11.6603
3
3.866
3
3.866
4.732
12.5263
2
2.5
12.5263
4.732
11.6603
11.6603
3.866
10.7942
10.7942
13.5263
13.0263
5.5981
4.732
11.6603
9.9282
4.732
10.7942
3.866
10.7942
5.5981
11.6603
9.9282
5.5981
9.9282
6.4641
6.4641
9.0622
9.0622
5.5981
7.3301
8.1962
9.9282
7.3301
8.1962
4.403
2.3894
2.788
4.403
2
1.38
2
3.0369
2.19
1.9631
13.1369
12.7383
5.269
12.1972
3.3291
10.5822
10.1836
12.4893
13.3363
13.5632
13.5263
14.1463
13.5263
5.9081
6.135
5.2881
4.403
12.1972
5.269
9.6182
9.3913
10.2382
12.1972
10.2573
4.176
3.3291
3.556
6.135
11.3503
12.1972
11.9703
9.3913
5.0611
10.4651
7.001
8.5252
5.9081
5.0611
5.2881
7.8671
7.6592
9.6182
10.4651
10.2382
6.7932
8.7331
-10.25
10.25
-7.75
-7.25
-8.75
-9.25
-7.75
7.75
-7.75
-6.884
8.75
-8.75
9.25
7.25
-6.25
8.75
7.75
7.75
6.884
-7.25
-5.75
6.25
7.25
-4.75
5.75
-4.25
4.75
-4.25
4.25
4.25
-3.25
3.25
-2.75
-1.75
2.75
1.75
-1.25
-1.25
1.25
1.25
-0.25
0.25
-6.94
-8.6423
-9.3326
-9.56
-7.13
-7.75
-8.37
-6.574
-6.347
-7.194
8.6423
9.3326
-9.06
9.56
-5.94
9.3326
8.6423
6.574
6.347
7.194
7.13
7.75
8.37
-7.7869
-6.94
-6.7131
-10.56
5.94
-6.06
7.7869
6.94
6.7131
10.56
6.06
-3.7131
-3.94
-4.7869
-4.56
3.7131
3.94
4.7869
4.56
-2.94
2.94
-3.06
3.06
-0.7131
-0.94
-1.7869
-1.56
1.56
0.7131
0.94
1.7869
0.06
-0.06
5
6
5
4
6
13
15
1
2
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1270
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
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
00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000800000F14A0800202000000020080022042000000000020000008080000000808140200010000500004C00008900380C0C00F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-3-enol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KBPHJBAIARWVSC-RGZFRNHPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
11
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
568.428031
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C40H56O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
568.87144
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
40.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
568.428031
42
3
3
0
9
9
0
0
1
1