(1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C23H36FNO6 — CID 143053562

IUPAC(1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)CC(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C23H36FNO6/c1-9-15-23(8)17(25-20(29)31-23)14(4)16(26)12(2)10-21(5,6)11-13(3)18(27)22(7,24)19(28)30-15/h12-15,17H,9-11H2,1-8H3,(H,25,29)/t12-,13-,14+,15-,17-,22+,23-/m1/s1
InChIKeyXUTWTUUQJIWIQF-KUHRLPPNSA-N
MW441.54 g/mol
LogP3.77
Rot. Bonds1

About (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 143053562) has the molecular formula C23H36FNO6 and a molecular weight of 441.54 g/mol. Its IUPAC name is (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID143053562
Molecular FormulaC23H36FNO6
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name(1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)CC(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C23H36FNO6/c1-9-15-23(8)17(25-20(29)31-23)14(4)16(26)12(2)10-21(5,6)11-13(3)18(27)22(7,24)19(28)30-15/h12-15,17H,9-11H2,1-8H3,(H,25,29)/t12-,13-,14+,15-,17-,22+,23-/m1/s1
InChIKeyXUTWTUUQJIWIQF-KUHRLPPNSA-N
XLogP3.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 143053562) is (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)CC(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is XUTWTUUQJIWIQF-KUHRLPPNSA-N. The full InChI is InChI=1S/C23H36FNO6/c1-9-15-23(8)17(25-20(29)31-23)14(4)16(26)12(2)10-21(5,6)11-13(3)18(27)22(7,24)19(28)30-15/h12-15,17H,9-11H2,1-8H3,(H,25,29)/t12-,13-,14+,15-,17-,22+,23-/m1/s1.
What are the key properties of (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 441.54 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 143053562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).