[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate

C31H55IN2O8 — CID 10628578

About [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate

[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate (PubChem CID 10628578) has the molecular formula C31H55IN2O8 and a molecular weight of 710.69 g/mol. Its IUPAC name is [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate.

Molecular Properties

• Compound Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate
• PubChem CID: 10628578
• Molecular Formula: C31H55IN2O8
• Molecular Weight: 710.69 g/mol
• Exact Mass: 710.30
• IUPAC Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=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)I)C(=O)NC1
• InChI: InChI=1S/C31H55IN2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26(36)42-23-18-19-24(30(39)33-21-23)34-31(40)29(41-3)28(38)27(37)25(35)20-17-22(2)32/h17,20,22-25,27-29,35,37-38H,4-16,18-19,21H2,1-3H3,(H,33,39)(H,34,40)/b20-17+/t22?,23-,24-,25+,27-,28+,29+/m0/s1
• InChIKey: HGXGIRAIWUUSCG-AYEJHYTLSA-N
• XLogP: 3.86
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.69
LogP ≤ 5	3.86
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate?

The IUPAC name of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate (CID 10628578) is [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate.

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

The canonical SMILES for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate is CCCCCCCCCCCCCCC(=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)I)C(=O)NC1.

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

The InChIKey is HGXGIRAIWUUSCG-AYEJHYTLSA-N. The full InChI is InChI=1S/C31H55IN2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26(36)42-23-18-19-24(30(39)33-21-23)34-31(40)29(41-3)28(38)27(37)25(35)20-17-22(2)32/h17,20,22-25,27-29,35,37-38H,4-16,18-19,21H2,1-3H3,(H,33,39)(H,34,40)/b20-17+/t22?,23-,24-,25+,27-,28+,29+/m0/s1.

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

[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate has a molecular weight of 710.69 g/mol, XLogP of 3.86, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] pentadecanoate is sourced from PubChem (CID 10628578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).