(1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde

C36H51FN4O7 — CID 143417640

About (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde

(1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde (PubChem CID 143417640) has the molecular formula C36H51FN4O7 and a molecular weight of 670.82 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde
• PubChem CID: 143417640
• Molecular Formula: C36H51FN4O7
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.37
• IUPAC Name: (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C[C@](C)(C=O)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C36H51FN4O7/c1-9-28-36(7)30(41(32(45)48-36)16-11-10-15-40-19-27(39-23-40)26-13-12-14-38-18-26)25(3)29(43)24(2)17-34(5,46-8)20-33(4,22-42)21-35(6,37)31(44)47-28/h12-14,18-19,22-25,28,30H,9-11,15-17,20-21H2,1-8H3/t24-,25+,28-,30-,33-,34-,35+,36-/m1/s1
• InChIKey: GUORXYNPLFETJQ-WZVQJLDXSA-N
• XLogP: 5.99
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde?

The IUPAC name of (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde (CID 143417640) is (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde.

What is the SMILES notation for (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde?

The canonical SMILES for (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde is CC[C@H]1OC(=O)[C@@](C)(F)C[C@](C)(C=O)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde?

The InChIKey is GUORXYNPLFETJQ-WZVQJLDXSA-N. The full InChI is InChI=1S/C36H51FN4O7/c1-9-28-36(7)30(41(32(45)48-36)16-11-10-15-40-19-27(39-23-40)26-13-12-14-38-18-26)25(3)29(43)24(2)17-34(5,46-8)20-33(4,22-42)21-35(6,37)31(44)47-28/h12-14,18-19,22-25,28,30H,9-11,15-17,20-21H2,1-8H3/t24-,25+,28-,30-,33-,34-,35+,36-/m1/s1.

What are the key properties of (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde?

(1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde has a molecular weight of 670.82 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-7-carbaldehyde is sourced from PubChem (CID 143417640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).