9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

C29H48O10 — CID 87577345

About 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (PubChem CID 87577345) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

Molecular Properties

• Compound Name: 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
• PubChem CID: 87577345
• Molecular Formula: C29H48O10
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.32
• IUPAC Name: 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
• SMILES: CCC(=O)O[C@@H]1[C@H](O)[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)CO[C@H]1C/C(C)=C/C(=O)OCCCCCCCCC(=O)O
• InChI: InChI=1S/C29H48O10/c1-5-25(33)39-29-22(37-17-21(27(29)35)16-23-28(38-23)19(3)20(4)30)14-18(2)15-26(34)36-13-11-9-7-6-8-10-12-24(31)32/h15,19-23,27-30,35H,5-14,16-17H2,1-4H3,(H,31,32)/b18-15+/t19-,20-,21-,22-,23-,27+,28-,29-/m0/s1
• InChIKey: WUJOVZDHHOTDQA-QJRURPAYSA-N
• XLogP: 3.55
• TPSA: 152.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

The IUPAC name of 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (CID 87577345) is 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

What is the SMILES notation for 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

The canonical SMILES for 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is CCC(=O)O[C@@H]1[C@H](O)[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)CO[C@H]1C/C(C)=C/C(=O)OCCCCCCCCC(=O)O.

What is the InChIKey of 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

The InChIKey is WUJOVZDHHOTDQA-QJRURPAYSA-N. The full InChI is InChI=1S/C29H48O10/c1-5-25(33)39-29-22(37-17-21(27(29)35)16-23-28(38-23)19(3)20(4)30)14-18(2)15-26(34)36-13-11-9-7-6-8-10-12-24(31)32/h15,19-23,27-30,35H,5-14,16-17H2,1-4H3,(H,31,32)/b18-15+/t19-,20-,21-,22-,23-,27+,28-,29-/m0/s1.

What are the key properties of 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid has a molecular weight of 556.69 g/mol, XLogP of 3.55, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is sourced from PubChem (CID 87577345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).