6449888
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5.4646
2
19.5981
4.5981
4.5981
3.732
3.732
2.866
2.866
4.5981
5.0981
2.866
3.732
6.0981
6.5981
6.0981
7.5981
8.0981
9.0981
17.5981
18.0981
19.0981
18.0981
19.5981
19.0981
9.5981
16.732
16.732
19.5981
9.0981
17.5981
10.5981
17.0981
11.0981
16.5981
12.0981
17.0981
15.5981
12.5981
15.0981
13.5981
14.0981
14.0981
3.3335
4.1306
2.654
2.2554
2.866
3.9781
4.5981
5.2181
4.7881
3.176
2.3291
2.556
4.352
3.732
3.112
2
6.4081
6.635
5.7881
5.5611
7.9081
7.7881
9.4081
18.2057
17.5155
18.7881
20.073
20.073
17.042
16.1951
16.4221
16.4221
16.1951
17.042
19.0611
19.9081
20.135
20.2181
9.635
8.7881
8.5611
10.9081
10.7881
12.4081
16.5611
17.4081
17.635
15.2881
12.2881
15.4081
13.7881
13.5611
14.4081
14.635
-5.5022
-6.5022
7.1222
-5.0022
-6.0022
-4.5022
-6.5022
-5.0022
-6.0022
-7.0022
-4.1362
-4.0022
-3.5022
-4.1362
-3.2701
-2.4041
-3.2701
-2.4041
-2.4041
5.3901
6.2562
6.2562
4.5241
5.3901
4.5241
-1.5381
5.8901
4.8901
3.6581
-0.6721
3.6581
-1.5381
2.792
-0.6721
1.926
-0.6721
1.06
1.926
0.194
1.06
0.194
1.06
-0.6721
-6.9771
-6.9771
-4.4196
-5.1098
-6.6222
-7.0022
-7.6222
-7.0022
-3.5992
-3.4652
-3.6922
-4.5391
-3.5022
-2.8822
-3.5022
-7.1222
-4.6731
-2.0941
-1.8672
-2.7141
-3.8071
-1.8672
-2.941
6.8667
6.4682
6.7931
4.9916
5.7887
6.4271
6.2001
5.3532
5.4271
4.5801
4.3532
3.3481
3.1211
3.9681
7.1222
-0.3621
-0.1351
-0.9821
-2.075
-0.1351
-1.209
0.75
0.5231
1.37
2.463
0.7309
0.5231
1.5969
-0.9821
-1.209
-0.3621
5
5
5
6
4
5
9
22
11
10
2
3
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1400
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
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
00000371F07C3000000000000000000000001200000000000000304000000480000000000000001A00000800000E54A08002020000000600C0122042000800000020000008080000000808140200210002500005C00008A003C0E0F40F80000000000000004200061000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[4.1.0]heptan-3-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OGHZCSINIMWCSB-GHIQLMQGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
10.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
582.407296
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C40H54O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
582.85496
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=CC23C(CC(CC2(O3)C)O)(C)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@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
53
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
582.407296
43
4
4
0
8
8
0
0
1
1