70233953
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9.7538
5.0182
8.0319
4.795
10.0622
9.8566
2
9.651
10.7485
8.759
7.3931
7.3931
6.5271
5.661
8.3393
8.3393
6.5271
8.9229
5.661
4.751
6.5431
7.3931
5.6451
4.743
9.1493
9.9229
4.4163
3.8242
3.8076
9.0465
2.8763
2.868
7.483
7.2664
8.0883
8.8767
6.9256
6.1285
9.3091
5.661
6.7612
7.1523
8.0131
7.3931
6.7731
5.2478
6.046
9.9229
10.5429
9.9229
5.0005
4.2087
3.832
8.4476
3.8361
4.795
3.81
8.7757
8.4502
2.343
11.112
10.1532
2.6034
-1.0974
0.3928
-0.3635
-0.3807
1.6087
-3.9158
3.5981
2.7062
2.5006
-0.8635
-1.8635
-2.3635
-1.8635
-0.5588
-2.1682
-0.3635
-1.3635
-0.8635
-2.3703
-3.405
0.1365
-3.9328
-3.4119
0.0276
-1.3635
-1.428
-1.8063
-3.9617
1.0223
-2.3342
-3.4192
-2.7087
-2.7828
-2.7351
-2.4774
0.1115
0.1115
-2.1207
-0.2435
-3.9854
-3.2895
0.1365
0.7565
0.1365
-4.4087
-4.4056
-1.9835
-1.3635
-0.7435
-1.2205
-0.8438
-1.6356
0.8529
-1.1864
0.2565
-4.5817
1.58
0.8525
-2.018
2.204
3.9617
5
3
3
3
6
3
5
5
11
12
13
14
15
18
19
20
22
33
34
2
3
39
4
27
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
973
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783D02000000000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(10S,11S,13S,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] dihydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] dihydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12?,15?,16?,17-,19-,20-,21?,22-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VQODGRNSFPNSQE-HYPRCEDTSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.166233
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H30FO8P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.440965
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CC2C3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
141
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.166233
32
8
4
4
0
0
0
0
1
6