CID 59941654

C45H67O14 — CID 59941654

About CID 59941654

CID 59941654 (PubChem CID 59941654) has the molecular formula C45H67O14 and a molecular weight of 832.02 g/mol.

Molecular Properties

• Compound Name: CID 59941654
• PubChem CID: 59941654
• Molecular Formula: C45H67O14
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.45
• IUPAC Name: —
• SMILES: COC1CC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C[CH]C(C)C(C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)OC(C)C1O
• InChI: InChI=1S/C45H67O14/c1-23-15-16-44(58-27(23)5)21-32-18-31(59-44)14-13-25(3)40(24(2)11-10-12-30-22-52-42-38(46)26(4)17-33(43(48)55-32)45(30,42)49)56-37-20-35(51-9)41(29(7)54-37)57-36-19-34(50-8)39(47)28(6)53-36/h10-13,15,17,23-24,27-29,31-42,46-47,49H,14,16,18-22H2,1-9H3/b11-10+,25-13+,30-12+
• InChIKey: PHAASOHYXHAIEW-AHNATSIKSA-N
• XLogP: 4.39
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59941654?

The IUPAC name of CID 59941654 (CID 59941654) is not available.

What is the SMILES notation for CID 59941654?

The canonical SMILES for CID 59941654 is COC1CC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C[CH]C(C)C(C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)OC(C)C1O.

What is the InChIKey of CID 59941654?

The InChIKey is PHAASOHYXHAIEW-AHNATSIKSA-N. The full InChI is InChI=1S/C45H67O14/c1-23-15-16-44(58-27(23)5)21-32-18-31(59-44)14-13-25(3)40(24(2)11-10-12-30-22-52-42-38(46)26(4)17-33(43(48)55-32)45(30,42)49)56-37-20-35(51-9)41(29(7)54-37)57-36-19-34(50-8)39(47)28(6)53-36/h10-13,15,17,23-24,27-29,31-42,46-47,49H,14,16,18-22H2,1-9H3/b11-10+,25-13+,30-12+.

What are the key properties of CID 59941654?

CID 59941654 has a molecular weight of 832.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59941654 is sourced from PubChem (CID 59941654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).