Reedsmycin F

C₃₆H₅₈O₁₁ — CID 146684574

About Reedsmycin F

Reedsmycin F (PubChem CID 146684574) has the molecular formula C₃₆H₅₈O₁₁ and a molecular weight of 666.85 g/mol. Its IUPAC name is (2E,4E,6E,14E)-12-butan-2-yl-16,18,20,22,24,26,28,32-octahydroxy-13-methyl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one.

Molecular Properties

• Compound Name: Reedsmycin F
• PubChem CID: 146684574
• Molecular Formula: C₃₆H₅₈O₁₁
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.40
• IUPAC Name: (2E,4E,6E,14E)-12-butan-2-yl-16,18,20,22,24,26,28,32-octahydroxy-13-methyl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one
• SMILES: CCC(C)C1OC(=O)C=C/C=C\C=C/C=C\C2OC(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C\C1C)CC2O
• InChI: InChI=1S/C36H58O11/c1-4-23(2)36-24(3)13-14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31(43)21-32-22-33(44)34(46-32)11-9-7-5-6-8-10-12-35(45)47-36/h5-14,23-34,36-44H,4,15-22H2,1-3H3/b7-5-,8-6-,11-9-,12-10?,14-13-
• InChIKey: BBONKDVWNVJPKR-GSZCSXBBSA-N
• XLogP: 2.15
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Reedsmycin F?

The IUPAC name of Reedsmycin F (CID 146684574) is (2E,4E,6E,14E)-12-butan-2-yl-16,18,20,22,24,26,28,32-octahydroxy-13-methyl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one.

What is the SMILES notation for Reedsmycin F?

The canonical SMILES for Reedsmycin F is CCC(C)C1OC(=O)C=C/C=C\C=C/C=C\C2OC(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C\C1C)CC2O.

What is the InChIKey of Reedsmycin F?

The InChIKey is BBONKDVWNVJPKR-GSZCSXBBSA-N. The full InChI is InChI=1S/C36H58O11/c1-4-23(2)36-24(3)13-14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31(43)21-32-22-33(44)34(46-32)11-9-7-5-6-8-10-12-35(45)47-36/h5-14,23-34,36-44H,4,15-22H2,1-3H3/b7-5-,8-6-,11-9-,12-10?,14-13-.

What are the key properties of Reedsmycin F?

Reedsmycin F has a molecular weight of 666.85 g/mol, XLogP of 2.15, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Reedsmycin F is sourced from PubChem (CID 146684574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146684574 — identifiers, structure, computed properties (public domain)

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