CID 23631807

C41H59NO9 — CID 23631807

About CID 23631807

CID 23631807 (PubChem CID 23631807) has the molecular formula C41H59NO9 and a molecular weight of 709.92 g/mol.

Molecular Properties

• Compound Name: CID 23631807
• PubChem CID: 23631807
• Molecular Formula: C41H59NO9
• Molecular Weight: 709.92 g/mol
• Exact Mass: 709.42
• IUPAC Name: —
• SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
• InChI: InChI=1S/C41H59NO9/c1-25-16-18-40(19-17-25)48-50-41(51-49-40)21-20-38(5)29(24-41)22-34(46-27(3)43)37-32-14-13-31(39(32,6)35(23-33(37)38)47-28(4)44)26(2)12-15-36(45)42-30-10-8-7-9-11-30/h7-11,25-26,29,31-35,37H,12-24H2,1-6H3,(H,42,45)/t25?,26-,29-,31-,32+,33+,34-,35+,37+,38+,39-,40?,41?/m1/s1
• InChIKey: DHFZMAYBIDXOSO-XRZUSCHUSA-N
• XLogP: 8.30
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.92
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 23631807?

The IUPAC name of CID 23631807 (CID 23631807) is not available.

What is the SMILES notation for CID 23631807?

The canonical SMILES for CID 23631807 is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C.

What is the InChIKey of CID 23631807?

The InChIKey is DHFZMAYBIDXOSO-XRZUSCHUSA-N. The full InChI is InChI=1S/C41H59NO9/c1-25-16-18-40(19-17-25)48-50-41(51-49-40)21-20-38(5)29(24-41)22-34(46-27(3)43)37-32-14-13-31(39(32,6)35(23-33(37)38)47-28(4)44)26(2)12-15-36(45)42-30-10-8-7-9-11-30/h7-11,25-26,29,31-35,37H,12-24H2,1-6H3,(H,42,45)/t25?,26-,29-,31-,32+,33+,34-,35+,37+,38+,39-,40?,41?/m1/s1.

What are the key properties of CID 23631807?

CID 23631807 has a molecular weight of 709.92 g/mol, XLogP of 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 23631807 is sourced from PubChem (CID 23631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).