methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate

C41H62O8 — CID 162851344

About methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate

methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate (PubChem CID 162851344) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate.

Molecular Properties

• Compound Name: methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate
• PubChem CID: 162851344
• Molecular Formula: C41H62O8
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.44
• IUPAC Name: methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate
• SMILES: COC(=O)C12CC(=O)C(C(C)C)CC(=O)C(C)CCCC(C)CC(=O)C1C=C(C)C1=CCC(C)(O)C3CCC(C)(O)C(CCC(C)=CC12)O3
• InChI: InChI=1S/C41H62O8/c1-24(2)30-22-33(42)27(5)12-10-11-25(3)20-34(43)32-21-28(6)29-15-17-39(7,46)37-16-18-40(8,47)36(49-37)14-13-26(4)19-31(29)41(32,23-35(30)44)38(45)48-9/h15,19,21,24-25,27,30-32,36-37,46-47H,10-14,16-18,20,22-23H2,1-9H3
• InChIKey: BAOIEULYBHGOJI-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate?

The IUPAC name of methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate (CID 162851344) is methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate.

What is the SMILES notation for methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate?

The canonical SMILES for methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate is COC(=O)C12CC(=O)C(C(C)C)CC(=O)C(C)CCCC(C)CC(=O)C1C=C(C)C1=CCC(C)(O)C3CCC(C)(O)C(CCC(C)=CC12)O3.

What is the InChIKey of methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate?

The InChIKey is BAOIEULYBHGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O8/c1-24(2)30-22-33(42)27(5)12-10-11-25(3)20-34(43)32-21-28(6)29-15-17-39(7,46)37-16-18-40(8,47)36(49-37)14-13-26(4)19-31(29)41(32,23-35(30)44)38(45)48-9/h15,19,21,24-25,27,30-32,36-37,46-47H,10-14,16-18,20,22-23H2,1-9H3.

What are the key properties of methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate?

methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-4,6,23-triene-21-carboxylate is sourced from PubChem (CID 162851344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).