fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate

C23H32FNO6 — CID 144963265

IUPACfluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate
SMILESC/C(=N/OCC(=O)OF)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C
InChIInChI=1S/C23H32FNO6/c1-12(25-30-11-21(29)31-24)14-4-5-15-13-8-18(26)17-9-19(27)20(28)10-23(17,3)16(13)6-7-22(14,15)2/h8,14-17,19-20,27-28H,4-7,9-11H2,1-3H3/b25-12-
InChIKeyJFEXEDLRLJGEMD-ROTLSHHCSA-N
MW437.51 g/mol
LogP2.90
Rot. Bonds4

About fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate

fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate (PubChem CID 144963265) has the molecular formula C23H32FNO6 and a molecular weight of 437.51 g/mol. Its IUPAC name is fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Namefluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate
PubChem CID144963265
Molecular FormulaC23H32FNO6
Molecular Weight437.51 g/mol
Exact Mass437.22
IUPAC Namefluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate
SMILESC/C(=N/OCC(=O)OF)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C
InChIInChI=1S/C23H32FNO6/c1-12(25-30-11-21(29)31-24)14-4-5-15-13-8-18(26)17-9-19(27)20(28)10-23(17,3)16(13)6-7-22(14,15)2/h8,14-17,19-20,27-28H,4-7,9-11H2,1-3H3/b25-12-
InChIKeyJFEXEDLRLJGEMD-ROTLSHHCSA-N
XLogP2.90
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate?
The IUPAC name of fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate (CID 144963265) is fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate?
The canonical SMILES for fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate is C/C(=N/OCC(=O)OF)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C.
What is the InChIKey of fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate?
The InChIKey is JFEXEDLRLJGEMD-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H32FNO6/c1-12(25-30-11-21(29)31-24)14-4-5-15-13-8-18(26)17-9-19(27)20(28)10-23(17,3)16(13)6-7-22(14,15)2/h8,14-17,19-20,27-28H,4-7,9-11H2,1-3H3/b25-12-.
What are the key properties of fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate?
fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate has a molecular weight of 437.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 144963265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).