(5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one

C41H76O2 — CID 56835769

About (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one

(5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one (PubChem CID 56835769) has the molecular formula C41H76O2 and a molecular weight of 601.06 g/mol. Its IUPAC name is (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one.

Molecular Properties

• Compound Name: (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one
• PubChem CID: 56835769
• Molecular Formula: C41H76O2
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.58
• IUPAC Name: (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one
• SMILES: COC(C)(C)C(=O)C/C=C(\C)CCCC(C)CC/C=C(\C)CCCCC(C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C
• InChI: InChI=1S/C41H76O2/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/h19,24,31,34,36-38H,12-18,20-23,25-30,32H2,1-11H3/b35-24+,39-31+/t34?,36-,37+,38?/m1/s1
• InChIKey: BCUZFDMYPNQSSU-NGHFYCNASA-N
• XLogP: 13.41
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	13.41
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 (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one?

The IUPAC name of (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one (CID 56835769) is (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one.

What is the SMILES notation for (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one?

The canonical SMILES for (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one is COC(C)(C)C(=O)C/C=C(\C)CCCC(C)CC/C=C(\C)CCCCC(C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C.

What is the InChIKey of (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one?

The InChIKey is BCUZFDMYPNQSSU-NGHFYCNASA-N. The full InChI is InChI=1S/C41H76O2/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/h19,24,31,34,36-38H,12-18,20-23,25-30,32H2,1-11H3/b35-24+,39-31+/t34?,36-,37+,38?/m1/s1.

What are the key properties of (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one?

(5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one has a molecular weight of 601.06 g/mol, XLogP of 13.41, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,13E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13,30-trien-3-one is sourced from PubChem (CID 56835769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).