disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate

C22H28FNa2O7P — CID 70362329

About disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate

disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate (PubChem CID 70362329) has the molecular formula C22H28FNa2O7P and a molecular weight of 500.41 g/mol. Its IUPAC name is disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate.

Molecular Properties

• Compound Name: disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
• PubChem CID: 70362329
• Molecular Formula: C22H28FNa2O7P
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.14
• IUPAC Name: disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
• SMILES: C[C@H]1CC2C3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H30FO7P.2Na/c1-12-8-16-14-10-18(23)17-9-13(24)4-6-20(17,2)15(14)5-7-21(16,3)22(12,26)19(25)11-30-31(27,28)29;;/h5,9,12,14,16,18,26H,4,6-8,10-11H2,1-3H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,14?,16?,18-,20+,21-,22-;;/m0../s1
• InChIKey: UCSRQKCZRSEFHY-QKDKDWGBSA-L
• XLogP: -4.21
• TPSA: 126.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?

The IUPAC name of disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate (CID 70362329) is disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate.

What is the SMILES notation for disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?

The canonical SMILES for disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate is C[C@H]1CC2C3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?

The InChIKey is UCSRQKCZRSEFHY-QKDKDWGBSA-L. The full InChI is InChI=1S/C22H30FO7P.2Na/c1-12-8-16-14-10-18(23)17-9-13(24)4-6-20(17,2)15(14)5-7-21(16,3)22(12,26)19(25)11-30-31(27,28)29;;/h5,9,12,14,16,18,26H,4,6-8,10-11H2,1-3H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,14?,16?,18-,20+,21-,22-;;/m0../s1.

What are the key properties of disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate?

disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate has a molecular weight of 500.41 g/mol, XLogP of -4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate is sourced from PubChem (CID 70362329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).