[5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C31H49ClN2O7 — CID 142726557

About [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 142726557) has the molecular formula C31H49ClN2O7 and a molecular weight of 597.19 g/mol. Its IUPAC name is [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 142726557
• Molecular Formula: C31H49ClN2O7
• Molecular Weight: 597.19 g/mol
• Exact Mass: 596.32
• IUPAC Name: [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CCCNC(=O)C[C@@H]1C[C@@](O)(CCl)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)C=CC(C)OC(C)=O)C[C@@H]2C)O1
• InChI: InChI=1S/C31H49ClN2O7/c1-7-14-33-30(37)16-26-18-31(38,19-32)17-25(41-26)11-8-20(2)9-12-28-21(3)15-27(23(5)40-28)34-29(36)13-10-22(4)39-24(6)35/h8-11,13,21-23,25-28,38H,7,12,14-19H2,1-6H3,(H,33,37)(H,34,36)/b11-8+,13-10?,20-9+/t21-,22?,23+,25+,26+,27+,28-,31+/m0/s1
• InChIKey: MRKLJXFKGKODSF-PEROAMMUSA-N
• XLogP: 4.12
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.19
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 142726557) is [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCCNC(=O)C[C@@H]1C[C@@](O)(CCl)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)C=CC(C)OC(C)=O)C[C@@H]2C)O1.

What is the InChIKey of [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is MRKLJXFKGKODSF-PEROAMMUSA-N. The full InChI is InChI=1S/C31H49ClN2O7/c1-7-14-33-30(37)16-26-18-31(38,19-32)17-25(41-26)11-8-20(2)9-12-28-21(3)15-27(23(5)40-28)34-29(36)13-10-22(4)39-24(6)35/h8-11,13,21-23,25-28,38H,7,12,14-19H2,1-6H3,(H,33,37)(H,34,36)/b11-8+,13-10?,20-9+/t21-,22?,23+,25+,26+,27+,28-,31+/m0/s1.

What are the key properties of [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 597.19 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 142726557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).