[(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate

C33H60N2O8 — CID 24840581

About [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate

[(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate (PubChem CID 24840581) has the molecular formula C33H60N2O8 and a molecular weight of 612.85 g/mol. Its IUPAC name is [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
• PubChem CID: 24840581
• Molecular Formula: C33H60N2O8
• Molecular Weight: 612.85 g/mol
• Exact Mass: 612.43
• IUPAC Name: [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CCC(NC(=O)[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N(C)C1
• InChI: InChI=1S/C33H60N2O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(37)43-24-19-20-25(32(41)35(5)23-24)34-31(40)30(42-6)29(39)28(38)26(36)21-22-33(2,3)4/h21-22,24-26,28-30,36,38-39H,7-20,23H2,1-6H3,(H,34,40)/b22-21+/t24-,25?,26+,28-,29-,30+/m0/s1
• InChIKey: GYPLDTJHGILMHR-SWQYYRSSSA-N
• XLogP: 4.04
• TPSA: 145.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.85
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
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 [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

The IUPAC name of [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate (CID 24840581) is [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate.

What is the SMILES notation for [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

The canonical SMILES for [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1CCC(NC(=O)[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N(C)C1.

What is the InChIKey of [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

The InChIKey is GYPLDTJHGILMHR-SWQYYRSSSA-N. The full InChI is InChI=1S/C33H60N2O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(37)43-24-19-20-25(32(41)35(5)23-24)34-31(40)30(42-6)29(39)28(38)26(36)21-22-33(2,3)4/h21-22,24-26,28-30,36,38-39H,7-20,23H2,1-6H3,(H,34,40)/b22-21+/t24-,25?,26+,28-,29-,30+/m0/s1.

What are the key properties of [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate?

[(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate has a molecular weight of 612.85 g/mol, XLogP of 4.04, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate is sourced from PubChem (CID 24840581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).