Flavofungin IV

C₃₆H₅₈O₁₁ — CID 156581506

About Flavofungin IV

Flavofungin IV (PubChem CID 156581506) has the molecular formula C₃₆H₅₈O₁₁ and a molecular weight of 666.85 g/mol. Its IUPAC name is (1R,2E,4E,6E,8E,12S,13S,14E,16R,18R,20S,22S,24R,26R,28R,29R,30S,32R)-16,18,20,22,24,26,28,32-octahydroxy-13,29-dimethyl-12-propan-2-yl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one.

Molecular Properties

• Compound Name: Flavofungin IV
• PubChem CID: 156581506
• Molecular Formula: C₃₆H₅₈O₁₁
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.40
• IUPAC Name: (1R,2E,4E,6E,8E,12S,13S,14E,16R,18R,20S,22S,24R,26R,28R,29R,30S,32R)-16,18,20,22,24,26,28,32-octahydroxy-13,29-dimethyl-12-propan-2-yl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one
• SMILES: CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/[C@H]2O[C@@H](C[C@H]2O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C
• InChI: InChI=1S/C36H58O11/c1-22(2)36-23(3)13-14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31(43)24(4)34-21-32(44)33(46-34)11-9-7-5-6-8-10-12-35(45)47-36/h5-14,22-34,36-44H,15-21H2,1-4H3/b7-5-,8-6-,11-9-,12-10-,14-13-/t23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,36-/m0/s1
• InChIKey: MFNXEHWGJCGQJA-XCFUTLMXSA-N
• XLogP: 2.01
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	2.01
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 Flavofungin IV?

The IUPAC name of Flavofungin IV (CID 156581506) is (1R,2E,4E,6E,8E,12S,13S,14E,16R,18R,20S,22S,24R,26R,28R,29R,30S,32R)-16,18,20,22,24,26,28,32-octahydroxy-13,29-dimethyl-12-propan-2-yl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one.

What is the SMILES notation for Flavofungin IV?

The canonical SMILES for Flavofungin IV is CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/[C@H]2O[C@@H](C[C@H]2O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C.

What is the InChIKey of Flavofungin IV?

The InChIKey is MFNXEHWGJCGQJA-XCFUTLMXSA-N. The full InChI is InChI=1S/C36H58O11/c1-22(2)36-23(3)13-14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31(43)24(4)34-21-32(44)33(46-34)11-9-7-5-6-8-10-12-35(45)47-36/h5-14,22-34,36-44H,15-21H2,1-4H3/b7-5-,8-6-,11-9-,12-10-,14-13-/t23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,36-/m0/s1.

What are the key properties of Flavofungin IV?

Flavofungin IV has a molecular weight of 666.85 g/mol, XLogP of 2.01, 1 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Flavofungin IV is sourced from PubChem (CID 156581506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156581506 — identifiers, structure, computed properties (public domain)

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