(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C25H40FNO7 — CID 59435790

IUPAC(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-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)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C
InChIInChI=1S/C25H40FNO7/c1-11-17-25(8)19(27(9)22(31)34-25)15(4)18(28)13(2)12-23(6,32-10)16(5)14(3)20(29)24(7,26)21(30)33-17/h13-17,19H,11-12H2,1-10H3/t13-,14-,15+,16-,17-,19-,23-,24+,25-/m1/s1
InChIKeyBNEQCQFSQBMYNR-PXEXDSTQSA-N
MW485.59 g/mol
LogP3.74
Rot. Bonds2

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59435790) has the molecular formula C25H40FNO7 and a molecular weight of 485.59 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID59435790
Molecular FormulaC25H40FNO7
Molecular Weight485.59 g/mol
Exact Mass485.28
IUPAC Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-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)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C
InChIInChI=1S/C25H40FNO7/c1-11-17-25(8)19(27(9)22(31)34-25)15(4)18(28)13(2)12-23(6,32-10)16(5)14(3)20(29)24(7,26)21(30)33-17/h13-17,19H,11-12H2,1-10H3/t13-,14-,15+,16-,17-,19-,23-,24+,25-/m1/s1
InChIKeyBNEQCQFSQBMYNR-PXEXDSTQSA-N
XLogP3.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-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,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59435790) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-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)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is BNEQCQFSQBMYNR-PXEXDSTQSA-N. The full InChI is InChI=1S/C25H40FNO7/c1-11-17-25(8)19(27(9)22(31)34-25)15(4)18(28)13(2)12-23(6,32-10)16(5)14(3)20(29)24(7,26)21(30)33-17/h13-17,19H,11-12H2,1-10H3/t13-,14-,15+,16-,17-,19-,23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 485.59 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59435790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).