[(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C29H45NO6 — CID 134550224

About [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 134550224) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 134550224
• Molecular Formula: C29H45NO6
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.32
• IUPAC Name: [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC[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/C29H45NO6/c1-9-24-17-29(7,33-8)18-25(36-24)13-10-19(2)11-14-27-20(3)16-26(22(5)35-27)30-28(32)15-12-21(4)34-23(6)31/h10-12,15,20-22,24,26-27H,9,14,16-18H2,1-8H3,(H,30,32)/b15-12-,19-11+/t13?,20?,21?,22?,24-,26?,27?,29?/m1/s1
• InChIKey: QHQVTCGAPUYDGQ-DFSUQSKISA-N
• XLogP: 5.16
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 134550224) is [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC[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 [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is QHQVTCGAPUYDGQ-DFSUQSKISA-N. The full InChI is InChI=1S/C29H45NO6/c1-9-24-17-29(7,33-8)18-25(36-24)13-10-19(2)11-14-27-20(3)16-26(22(5)35-27)30-28(32)15-12-21(4)34-23(6)31/h10-12,15,20-22,24,26-27H,9,14,16-18H2,1-8H3,(H,30,32)/b15-12-,19-11+/t13?,20?,21?,22?,24-,26?,27?,29?/m1/s1.

What are the key properties of [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 503.68 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[6-[(2E)-5-[(6R)-6-ethyl-4-methoxy-4-methyloxan-2-ylidene]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 134550224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).