Lasonolide A

C₄₁H₆₀O₉ — CID 11342965

About Lasonolide A

Lasonolide A (PubChem CID 11342965) has the molecular formula C₄₁H₆₀O₉ and a molecular weight of 696.92 g/mol. Its IUPAC name is (5-methyl-2-methylidenehexyl) (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate.

Molecular Properties

• Compound Name: Lasonolide A
• PubChem CID: 11342965
• Molecular Formula: C₄₁H₆₀O₉
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.42
• IUPAC Name: (5-methyl-2-methylidenehexyl) (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
• SMILES: C=C(CCC(C)C)COC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C
• InChI: InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9+,17-10+,20-12+,29-23-/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m1/s1
• InChIKey: XYYABYHBQHRGAT-ZUFIHRSYSA-N
• XLogP: 6.41
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.92
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Lasonolide A?

The IUPAC name of Lasonolide A (CID 11342965) is (5-methyl-2-methylidenehexyl) (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate.

What is the SMILES notation for Lasonolide A?

The canonical SMILES for Lasonolide A is C=C(CCC(C)C)COC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C.

What is the InChIKey of Lasonolide A?

The InChIKey is XYYABYHBQHRGAT-ZUFIHRSYSA-N. The full InChI is InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9+,17-10+,20-12+,29-23-/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m1/s1.

What are the key properties of Lasonolide A?

Lasonolide A has a molecular weight of 696.92 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Lasonolide A is sourced from PubChem (CID 11342965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11342965 — identifiers, structure, computed properties (public domain)

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