[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate

C29H53NO6 — CID 164972773

About [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate

[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 164972773) has the molecular formula C29H53NO6 and a molecular weight of 511.74 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
• PubChem CID: 164972773
• Molecular Formula: C29H53NO6
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.39
• IUPAC Name: [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
• SMILES: C=C(CC)O[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O
• InChI: InChI=1S/C29H53NO6/c1-12-23(7)35-25(13-2)18-27(33-10)21(5)14-15-26(36-29(32)20(3)4)24(8)28(34-11)22(6)16-17-30(9)19-31/h16-17,19-22,24-28H,7,12-15,18H2,1-6,8-11H3/b17-16+/t21-,22+,24-,25+,26+,27-,28+/m0/s1
• InChIKey: OEGZQKZEMIXVNT-ZNELIGFWSA-N
• XLogP: 5.98
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?

The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate (CID 164972773) is [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate.

What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?

The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate is C=C(CC)O[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O.

What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?

The InChIKey is OEGZQKZEMIXVNT-ZNELIGFWSA-N. The full InChI is InChI=1S/C29H53NO6/c1-12-23(7)35-25(13-2)18-27(33-10)21(5)14-15-26(36-29(32)20(3)4)24(8)28(34-11)22(6)16-17-30(9)19-31/h16-17,19-22,24-28H,7,12-15,18H2,1-6,8-11H3/b17-16+/t21-,22+,24-,25+,26+,27-,28+/m0/s1.

What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?

[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 511.74 g/mol, XLogP of 5.98, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 164972773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).