[(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate

C31H56N2O8 — CID 162915100

About [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate

[(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate (PubChem CID 162915100) has the molecular formula C31H56N2O8 and a molecular weight of 584.80 g/mol. Its IUPAC name is [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
• PubChem CID: 162915100
• Molecular Formula: C31H56N2O8
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.40
• IUPAC Name: [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@@H](OC)[C@@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1
• InChI: InChI=1S/C31H56N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)41-23-18-19-24(30(38)32-21-23)33-31(39)29(40-4)28(37)27(36)25(34)20-17-22(2)3/h17,20,22-25,27-29,34,36-37H,5-16,18-19,21H2,1-4H3,(H,32,38)(H,33,39)/b20-17+/t23-,24+,25-,27+,28+,29+/m1/s1
• InChIKey: NKASPYGDXVCCTA-FNPDIGIUSA-N
• XLogP: 3.30
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

The IUPAC name of [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate (CID 162915100) is [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate.

What is the SMILES notation for [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

The canonical SMILES for [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@@H](OC)[C@@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1.

What is the InChIKey of [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

The InChIKey is NKASPYGDXVCCTA-FNPDIGIUSA-N. The full InChI is InChI=1S/C31H56N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)41-23-18-19-24(30(38)32-21-23)33-31(39)29(40-4)28(37)27(36)25(34)20-17-22(2)3/h17,20,22-25,27-29,34,36-37H,5-16,18-19,21H2,1-4H3,(H,32,38)(H,33,39)/b20-17+/t23-,24+,25-,27+,28+,29+/m1/s1.

What are the key properties of [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

[(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate has a molecular weight of 584.80 g/mol, XLogP of 3.30, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-7-oxo-6-[[(E,2S,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate is sourced from PubChem (CID 162915100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).