(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

C37H49F2NO4 — CID 155552979

About (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (PubChem CID 155552979) has the molecular formula C37H49F2NO4 and a molecular weight of 609.80 g/mol. Its IUPAC name is (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.

Molecular Properties

• Compound Name: (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
• PubChem CID: 155552979
• Molecular Formula: C37H49F2NO4
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.36
• IUPAC Name: (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
• SMILES: COc1ncc(F)cc1/C=C1\C[C@]2(C)[C@H]3C[C@@H](F)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C37H49F2NO4/c1-31(2)11-13-36-14-12-35(7)34(6)10-9-24-32(3,4)28(41)22(15-21-16-23(38)20-40-29(21)43-8)18-33(24,5)25(34)17-27(39)37(35,26(36)19-31)44-30(36)42/h15-16,20,24-27H,9-14,17-19H2,1-8H3/b22-15+/t24-,25+,26+,27+,33-,34+,35-,36-,37+/m0/s1
• InChIKey: MLNIOYYIYOQQEY-SBOFKOBBSA-N
• XLogP: 8.30
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?

The IUPAC name of (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (CID 155552979) is (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.

What is the SMILES notation for (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?

The canonical SMILES for (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is COc1ncc(F)cc1/C=C1\C[C@]2(C)[C@H]3C[C@@H](F)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?

The InChIKey is MLNIOYYIYOQQEY-SBOFKOBBSA-N. The full InChI is InChI=1S/C37H49F2NO4/c1-31(2)11-13-36-14-12-35(7)34(6)10-9-24-32(3,4)28(41)22(15-21-16-23(38)20-40-29(21)43-8)18-33(24,5)25(34)17-27(39)37(35,26(36)19-31)44-30(36)42/h15-16,20,24-27H,9-14,17-19H2,1-8H3/b22-15+/t24-,25+,26+,27+,33-,34+,35-,36-,37+/m0/s1.

What are the key properties of (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?

(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione has a molecular weight of 609.80 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is sourced from PubChem (CID 155552979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).