[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate

C29H47NO2S — CID 59638846

About [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate

[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate (PubChem CID 59638846) has the molecular formula C29H47NO2S and a molecular weight of 473.77 g/mol. Its IUPAC name is [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate.

Molecular Properties

• Compound Name: [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate
• PubChem CID: 59638846
• Molecular Formula: C29H47NO2S
• Molecular Weight: 473.77 g/mol
• Exact Mass: 473.33
• IUPAC Name: [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate
• SMILES: C=CC(C)(C)[C@H](C)[C@H](C)[C@@H](C)CCCC/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C/c1csc(C)n1
• InChI: InChI=1S/C29H47NO2S/c1-11-29(9,10)24(6)23(5)21(3)15-13-12-14-20(2)16-17-28(32-26(8)31)22(4)18-27-19-33-25(7)30-27/h11,16,18-19,21,23-24,28H,1,12-15,17H2,2-10H3/b20-16-,22-18+/t21-,23+,24+,28+/m0/s1
• InChIKey: AWHHIGUBYWQHAV-JSFDRWFUSA-N
• XLogP: 8.80
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.77
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate?

The IUPAC name of [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate (CID 59638846) is [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate.

What is the SMILES notation for [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate?

The canonical SMILES for [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate is C=CC(C)(C)[C@H](C)[C@H](C)[C@@H](C)CCCC/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C/c1csc(C)n1.

What is the InChIKey of [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate?

The InChIKey is AWHHIGUBYWQHAV-JSFDRWFUSA-N. The full InChI is InChI=1S/C29H47NO2S/c1-11-29(9,10)24(6)23(5)21(3)15-13-12-14-20(2)16-17-28(32-26(8)31)22(4)18-27-19-33-25(7)30-27/h11,16,18-19,21,23-24,28H,1,12-15,17H2,2-10H3/b20-16-,22-18+/t21-,23+,24+,28+/m0/s1.

What are the key properties of [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate?

[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate has a molecular weight of 473.77 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate is sourced from PubChem (CID 59638846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).