disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate

C21H30F3Na2O6P — CID 70086319

IUPACdisodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILESC[C@]12CCC3C(CC[C@@H]4CC(O)(C(F)(F)F)CC[C@H]34)C1CC[C@@H]2C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H32F3O6P.2Na/c1-19-8-6-14-13-7-9-20(26,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(25)11-30-31(27,28)29;;/h12-17,26H,2-11H2,1H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,13+,14?,15?,16?,17-,19+,20?;;/m1../s1
InChIKeyQDADDDMZDGAOKS-ASOXDJJYSA-L
MW512.41 g/mol
LogP-3.03
Rot. Bonds4

About disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate

disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate (PubChem CID 70086319) has the molecular formula C21H30F3Na2O6P and a molecular weight of 512.41 g/mol. Its IUPAC name is disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate.

Molecular Properties

Compound Namedisodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
PubChem CID70086319
Molecular FormulaC21H30F3Na2O6P
Molecular Weight512.41 g/mol
Exact Mass512.15
IUPAC Namedisodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILESC[C@]12CCC3C(CC[C@@H]4CC(O)(C(F)(F)F)CC[C@H]34)C1CC[C@@H]2C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H32F3O6P.2Na/c1-19-8-6-14-13-7-9-20(26,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(25)11-30-31(27,28)29;;/h12-17,26H,2-11H2,1H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,13+,14?,15?,16?,17-,19+,20?;;/m1../s1
InChIKeyQDADDDMZDGAOKS-ASOXDJJYSA-L
XLogP-3.03
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-phosphanyloxyethanone
CID 118447376
(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 134175699
1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 163895965
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
CID 118965658
(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171643162
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
(5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxybutyl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155415630
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 123418989
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone
CID 162591888

Frequently Asked Questions

What is the IUPAC name of disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?
The IUPAC name of disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate (CID 70086319) is disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate.
What is the SMILES notation for disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?
The canonical SMILES for disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate is C[C@]12CCC3C(CC[C@@H]4CC(O)(C(F)(F)F)CC[C@H]34)C1CC[C@@H]2C(=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?
The InChIKey is QDADDDMZDGAOKS-ASOXDJJYSA-L. The full InChI is InChI=1S/C21H32F3O6P.2Na/c1-19-8-6-14-13-7-9-20(26,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(25)11-30-31(27,28)29;;/h12-17,26H,2-11H2,1H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,13+,14?,15?,16?,17-,19+,20?;;/m1../s1.
What are the key properties of disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?
disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate has a molecular weight of 512.41 g/mol, XLogP of -3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-[(5R,10S,13S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate is sourced from PubChem (CID 70086319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).