ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C36H61N3O8 — CID 144618337

About ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 144618337) has the molecular formula C36H61N3O8 and a molecular weight of 663.90 g/mol. Its IUPAC name is ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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: ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 144618337
• Molecular Formula: C36H61N3O8
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.45
• IUPAC Name: ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC.CCC(=O)NCCNC(=O)C[C@@H]1CC(C)(OC)CC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1
• InChI: InChI=1S/C34H55N3O8.C2H6/c1-9-31(39)35-16-17-36-33(41)19-28-21-34(7,42-8)20-27(45-28)13-10-22(2)11-14-30-23(3)18-29(25(5)44-30)37-32(40)15-12-24(4)43-26(6)38;1-2/h10-13,15,23-25,27-30H,9,14,16-21H2,1-8H3,(H,35,39)(H,36,41)(H,37,40);1-2H3/b13-10+,15-12-,22-11+;/t23?,24?,25?,27?,28-,29?,30?,34?;/m1./s1
• InChIKey: INKMHDOEWKXDNB-QLTZJLSNSA-N
• XLogP: 4.70
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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 ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 144618337) is ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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 ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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 ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC.CCC(=O)NCCNC(=O)C[C@@H]1CC(C)(OC)CC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1.

What is the InChIKey of ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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 INKMHDOEWKXDNB-QLTZJLSNSA-N. The full InChI is InChI=1S/C34H55N3O8.C2H6/c1-9-31(39)35-16-17-36-33(41)19-28-21-34(7,42-8)20-27(45-28)13-10-22(2)11-14-30-23(3)18-29(25(5)44-30)37-32(40)15-12-24(4)43-26(6)38;1-2/h10-13,15,23-25,27-30H,9,14,16-21H2,1-8H3,(H,35,39)(H,36,41)(H,37,40);1-2H3/b13-10+,15-12-,22-11+;/t23?,24?,25?,27?,28-,29?,30?,34?;/m1./s1.

What are the key properties of ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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 663.90 g/mol, XLogP of 4.70, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(Z)-5-[[6-[(2E,4E)-5-[(6S)-4-methoxy-4-methyl-6-[2-oxo-2-[2-(propanoylamino)ethylamino]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 144618337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).