4487896
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10.9293
4.2793
4.2955
5.1396
2.5434
2.5357
4.2639
5.996
6.8678
9.6724
9.6724
8.8064
7.9404
10.6186
8.8064
10.6186
7.9404
11.2023
8.8225
9.6724
7.0304
7.9244
7.0223
6.1035
6.0869
5.1556
5.1473
4.2755
3.4075
3.4037
4.2678
5.1357
4.307
5.9998
9.738
9.3457
8.4773
11.2311
9.2049
8.4079
10.3676
11.156
7.7283
7.3298
11.6631
11.6631
9.0405
9.4316
10.2924
9.6724
9.0524
7.5271
8.3254
11.536
6.1155
6.0893
3.7398
2.8694
3.4013
3.7296
5.6738
4.927
4.3142
3.6871
2.5458
2
3.7258
6.5317
4.2492
-0.0584
2.0332
-1.5617
-1.0517
-3.0517
-4.0583
-4.065
-2.5684
2.994
1.994
1.494
1.994
3.2987
3.494
1.6892
2.994
2.494
0.4525
3.994
1.4871
-0.0753
0.4455
2.0512
-0.1042
1.5233
0.4383
-1.0584
-1.555
-2.555
-3.0583
-2.5617
3.0332
-3.065
1.3774
1.1881
2.304
3.3949
3.9689
3.9689
1.1223
1.38
3.5766
2.8863
2.0792
2.9087
-0.1279
0.568
3.994
4.614
3.994
-0.5513
-0.5482
4.3771
2.6711
-0.7242
-0.7463
-1.8629
-3.175
-3.3663
-2.2538
3.026
3.6531
3.0403
-0.4317
-2.7396
-4.3663
-4.3771
3
3
3
3
3
8
8
8
8
8
8
3
3
3
3
3
10
11
12
13
14
21
21
23
24
25
26
28
29
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31
32
20
16
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17
1
23
24
25
26
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27
2
5
6
7
34
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
763
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783C000000000000000000000000000001800000003460C1000000000060C10000001A00000800000F14B09803320E80000600880220D208020208002020000088014688881D363684311EA27822A5E0110FA807CAECFC4FA000010000104000C00006000020800080000C000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trihydroxy-6-[(17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]tetrahydropyran-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trihydroxy-6-[(17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-2-oxanecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trihydroxy-6-[(17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-2-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-[(2-methoxy-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trihydroxy-6-[(17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]tetrahydropyran-2-carboxylic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LLCPFVIBUZJITJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
478.220283
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H34O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
478.53206
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
478.220283
34
10
0
10
0
0
0
0
1
1