(6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one

C41H72O2 — CID 172908730

About (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one

(6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one (PubChem CID 172908730) has the molecular formula C41H72O2 and a molecular weight of 597.03 g/mol. Its IUPAC name is (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one.

Molecular Properties

• Compound Name: (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one
• PubChem CID: 172908730
• Molecular Formula: C41H72O2
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.55
• IUPAC Name: (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one
• SMILES: COC(C)(C)C(=O)CC/C(C)=C/CC/C(C)=C/CCC(C)CCCC/C(C)=C/CC[C@H](C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C41H72O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23,25,27,30,35,37H,12-18,20-22,24,26,28-29,31-32H2,1-11H3/b34-23+,36-25+,38-27+,39-30+/t35?,37-/m0/s1
• InChIKey: OWBYWRRJCOFOBE-WMVYJNASSA-N
• XLogP: 13.25
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one?

The IUPAC name of (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one (CID 172908730) is (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one.

What is the SMILES notation for (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one?

The canonical SMILES for (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one is COC(C)(C)C(=O)CC/C(C)=C/CC/C(C)=C/CCC(C)CCCC/C(C)=C/CC[C@H](C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one?

The InChIKey is OWBYWRRJCOFOBE-WMVYJNASSA-N. The full InChI is InChI=1S/C41H72O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23,25,27,30,35,37H,12-18,20-22,24,26,28-29,31-32H2,1-11H3/b34-23+,36-25+,38-27+,39-30+/t35?,37-/m0/s1.

What are the key properties of (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one?

(6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one has a molecular weight of 597.03 g/mol, XLogP of 13.25, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one is sourced from PubChem (CID 172908730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).