21584061
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4.9147
4.0043
2.2724
2.5901
0.5636
5.7528
5.7528
1.5834
0.5901
7.5012
7.5012
9.3384
2.3071
3.9928
3.0867
3.0867
3.9928
4.8867
4.8867
3.1442
3.1557
2.2956
1.4238
1.4122
5.7528
2.0867
5.7528
6.6188
6.6188
0.5405
1.5901
7.5127
7.5127
8.4188
8.4188
9.35
9.35
10.2937
10.2937
10.1986
3.4589
2.8777
2.4759
3.5992
4.3974
3.6846
3.765
3.3745
1.7622
1.431
1.4051
2.9021
0.2367
0
0.8443
2.8476
1.7738
1.4848
2.1735
0.0231
6.2897
5.2158
9.3428
0.2822
10.8295
10.8295
10.5148
10.7319
9.8824
5.9147
0
6.8935
6.9135
3.4702
8.9334
6.8589
2.8589
5.1983
3.4624
6.8935
2.8243
6.9366
9.9133
5.8936
4.3381
5.3797
3.8242
5.3589
4.3589
7.4035
8.4034
8.9134
8.4235
7.4235
5.8589
4.3342
3.8589
5.3589
4.3589
6.9336
3.4663
5.8936
3.8242
5.3797
4.3381
5.9366
3.7812
5.4014
4.3164
7.4466
6.2087
5.9634
5.2736
3.3452
3.3545
7.7073
8.2887
8.9835
9.2296
9.0434
6.8036
2.9344
7.474
6.6298
6.3931
10.2171
10.2295
2.8553
3.2565
8.6297
7.1689
2.5489
3.1612
2.9243
5.7135
4.0043
6.9132
7.7628
7.9799
0
3
3
8
8
8
3
3
3
3
8
8
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8
8
8
8
14
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2
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13
5
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
977
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A3C000400000000000000000000000000000000003460C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420000888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C200061000300000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-(4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl)oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MWWSFMDVAYGXBV-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
579.150738
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H30ClNO11
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
579.9802
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
206
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
579.150738
40
6
0
6
0
0
0
0
2
81