68746916
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10.2973
0
6.8452
5.5618
8.5755
5.3385
10.6057
10.4001
2.5435
10.1945
11.292
9.3026
7.9366
7.9366
7.0706
6.2046
8.8828
8.8828
7.0706
9.4664
6.2046
5.2946
7.0866
7.9366
6.1886
5.2865
9.6929
10.4664
4.9598
4.3677
4.3511
9.5901
3.4198
3.4115
8.0266
7.81
8.6318
9.4202
7.4691
6.6721
9.7482
6.2046
7.3047
7.6958
8.5566
7.9366
7.3166
5.7913
6.5896
10.4664
11.0864
10.4664
5.544
4.7522
4.3756
8.9911
4.3797
5.3385
4.3535
9.3192
8.9938
2.8865
10.6967
11.6555
7.1851
5.2891
10.5782
3.4842
4.9745
4.2182
4.201
6.1904
0.6658
8.1798
7.2879
7.0823
3.7182
2.7182
2.2182
2.7182
4.0229
2.4134
4.2182
3.2182
3.7182
2.2113
1.1767
4.7182
0.6489
1.1697
4.6093
3.2182
3.1536
2.7754
0.62
5.604
2.2475
1.1625
1.8729
1.7988
1.8465
2.1042
4.6931
4.6931
2.6659
4.3382
0.5963
1.2922
4.7182
5.3382
4.7182
0.1729
0.176
2.5982
3.2182
3.8382
3.3612
3.7378
2.9461
5.4345
3.3953
4.8382
0
6.1617
5.4341
2.5636
8.5433
6.7857
5
6
5
6
6
6
5
5
13
14
15
16
17
20
21
22
24
35
36
4
5
28
6
29
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
00000371E0783D32000000000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(8S,9R,10S,11S,13S,14S,16R,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;sodium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(8S,9R,10S,11S,13S,14S,16R,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;sodium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(8S,9R,10S,11S,13S,14S,16R,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;sodium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(8S,9R,10S,11S,13S,14S,16R,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;sodium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(8S,9R,10S,11S,13S,14S,16R,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;sodium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H30FO8P.2Na/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+;;/m1../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ODEOTKLZVXBMJD-FCJDYXGNSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
518.145771
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H30FNa2O8P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
518.420504
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.[Na].[Na]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C.[Na].[Na]
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
518.145771
34
8
8
0
0
0
0
0
3
7