5492619
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15
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24
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1
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11
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13
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33
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255
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2.2314
2
2
6.1607
3.6897
4.5133
5.337
2.866
4.2392
3.6897
5.337
5.5918
2.866
4.5133
4.5133
2.866
3.6897
4.5133
6.8418
2.866
3.6897
2
2
5.0597
5.6284
2.0496
4.376
3.6796
5.9476
5.549
6.184
5.4989
2.866
5.0503
3.6897
5.0503
6.3879
7.2641
7.2957
3.6897
1.38
2
2.62
2.62
2
1.38
0.0528
-2.4021
2.4021
-0.9511
-0.4755
-0.9511
-0.4755
-0.9511
0.2219
0.4755
0.4755
0.2219
-1.9022
0.9511
-1.9022
0.9511
-2.3777
1.9022
-1.6832
1.9022
2.3777
-3.4022
3.4022
-1.6022
-1.274
-1.1875
0.8266
0.4887
0.3679
1.0581
0.4057
0.8349
-2.5222
-2.2122
-2.9977
2.2122
-2.1055
-2.1371
-1.2609
2.9977
-3.4022
-4.0222
-3.4022
3.4022
4.0222
3.4022
5
5
6
5
8
8
6
8
8
8
8
5
6
7
8
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10
13
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20
9
24
25
26
14
16
2
18
20
21
21
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
523
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A30000000000000000000000000000001200000003C6081000000160048C10000001E00000000000F3CE198063206830004008002204200000208002020000888000E88880D262284B11B863822A4C0118AA807B0F0FF0FA000010000184000D000068000348000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
HGPQAWTZLJXCTC-SSTWWWIQSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
313.167794
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H23NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
313.39082
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
30.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
313.167794
23
5
5
0
0
0
0
0
1
1