(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene

C31H38O9 — CID 59749829

About (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene

(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene (PubChem CID 59749829) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene.

Molecular Properties

• Compound Name: (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
• PubChem CID: 59749829
• Molecular Formula: C31H38O9
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.25
• IUPAC Name: (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
• SMILES: C1=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C/C=C\[C@@H]6OCOCOC[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](OCc3ccccc3)[C@H]2OC1
• InChI: InChI=1S/C31H38O9/c1-2-7-20(8-3-1)16-35-31-29-25(9-4-5-14-34-29)39-27-15-26-24(40-30(27)31)13-12-23-22(37-26)11-6-10-21-28(38-23)17-32-18-33-19-36-21/h1-8,10,12-13,21-31H,9,11,14-19H2/b10-6-/t21-,22+,23-,24+,25-,26-,27+,28+,29-,30+,31+/m0/s1
• InChIKey: OBVYISGQWONPTC-VIICJZGGSA-N
• XLogP: 3.23
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
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 (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene?

The IUPAC name of (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene (CID 59749829) is (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene.

What is the SMILES notation for (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene?

The canonical SMILES for (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene is C1=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C/C=C\[C@@H]6OCOCOC[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](OCc3ccccc3)[C@H]2OC1.

What is the InChIKey of (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene?

The InChIKey is OBVYISGQWONPTC-VIICJZGGSA-N. The full InChI is InChI=1S/C31H38O9/c1-2-7-20(8-3-1)16-35-31-29-25(9-4-5-14-34-29)39-27-15-26-24(40-30(27)31)13-12-23-22(37-26)11-6-10-21-28(38-23)17-32-18-33-19-36-21/h1-8,10,12-13,21-31H,9,11,14-19H2/b10-6-/t21-,22+,23-,24+,25-,26-,27+,28+,29-,30+,31+/m0/s1.

What are the key properties of (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene?

(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene has a molecular weight of 554.64 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene is sourced from PubChem (CID 59749829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).