methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate

C31H42N2O6 — CID 163083579

About methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate

methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate (PubChem CID 163083579) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate
• PubChem CID: 163083579
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate
• SMILES: COC(=O)CNC(=O)C=CCC=CNC(=O)C=C(C)C=C[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](C=Cc1ccccc1)OC
• InChI: InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/t24-,25+,27-,31-/m1/s1
• InChIKey: XHTUDGVBJDVOEZ-RQJGXFNESA-N
• XLogP: 4.37
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate?

The IUPAC name of methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate (CID 163083579) is methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate.

What is the SMILES notation for methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate?

The canonical SMILES for methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate is COC(=O)CNC(=O)C=CCC=CNC(=O)C=C(C)C=C[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](C=Cc1ccccc1)OC.

What is the InChIKey of methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate?

The InChIKey is XHTUDGVBJDVOEZ-RQJGXFNESA-N. The full InChI is InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/t24-,25+,27-,31-/m1/s1.

What are the key properties of methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate?

methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate has a molecular weight of 538.69 g/mol, XLogP of 4.37, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate is sourced from PubChem (CID 163083579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).