5282179
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8.848
11.964
9.7141
7.4642
11.4625
6.184
13.2997
6.1878
7.9657
5.316
3.584
8.848
10.5801
9.7141
8.848
7.9541
11.474
10.5801
9.7141
7.9541
12.3801
7.048
11.474
7.048
12.3801
10.9641
13.3113
7.1055
8.8374
13.3113
6.184
14.255
14.255
4.4519
3.4756
2.672
2.4967
2
8.8546
10.5735
9.3155
10.1126
8.4952
10.4307
10.6479
11.4974
8.538
11.6478
13.3041
6.7893
6.5722
7.4217
8.5336
9.3779
9.1412
11.9958
14.7908
14.7908
5.3136
4.8523
4.0552
3.538
4.0956
2.9841
2.1718
1.9293
2.686
1.5869
1.497
5.6521
13.833
1.5754
-1.831
2.0754
1.9818
2.11
-0.9488
2.153
2.0995
-1.9592
0.6029
0.6095
-0.4246
-0.4246
-0.9246
0.5754
-0.9593
-0.9593
0.5754
1.0754
1.11
-0.4455
-0.4455
1.11
0.5962
0.5962
-1.8195
-1.0024
-2.4692
-2.4492
1.1531
1.0995
-0.4671
0.6179
1.1062
-0.3846
1.0198
-0.5887
0.2792
-1.2746
-1.2746
-1.3996
-1.3996
-1.262
-1.5033
-2.3528
-2.1357
2.1123
-2.3644
-1.6223
-1.9359
-2.7854
-3.0025
-2.9897
-2.753
-1.9087
2.4261
-0.7792
0.9299
-0.0171
1.5796
1.5827
-1.0014
-0.387
1.5555
1.3861
-0.8387
-1.1791
0.7416
-0.0833
2.4116
2.4692
6
6
6
6
5
8
8
8
8
8
8
12
13
15
16
17
21
21
25
27
30
32
39
40
1
9
2
25
27
30
32
33
33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1110
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B3C000000000000000000000000000001600000003060C1000000000000C10000001E00100800000D6CC19804330683C002008802A0524002020000202000088881CE08C98827328A91328470002FC013889947DEFAF7AE8000010000180000C000068400340000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(pyrrolidin-1-ylmethylamino)methylene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(1-pyrrolidinylmethylamino)methylidene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(pyrrolidin-1-ylmethylamino)methylidene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6-methyl-6,10,11,12a-tetrakis(oxidanyl)-2-[oxidanyl-(pyrrolidin-1-ylmethylamino)methylidene]-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(pyrrolidinomethylamino)methylene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
YHDPWEWZPGTMMU-XXZPYRQZSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
527.226765
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H33N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
527.56622
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(C2CC3C(C(=O)C(=C(NCN4CCCC4)O)C(=O)C3(C(=O)C2=C(C5=C1C=CC=C5O)O)O)N(C)C)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)/C(=C(\NCN4CCCC4)/O)/C(=O)[C@]3(C(=O)C2=C(C5=C1C=CC=C5O)O)O)N(C)C)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
171
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
527.226765
38
5
5
0
1
1
0
0
1
168