[5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate

C27H44N2O6 — CID 123430517

About [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate

[5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate (PubChem CID 123430517) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
• PubChem CID: 123430517
• Molecular Formula: C27H44N2O6
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.32
• IUPAC Name: [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
• SMILES: CNC(=O)OC(C)C=CC(=O)NC1CCC(CC=C(C)C=CC2CC(O)(CO)CC(C)(C)O2)CC1
• InChI: InChI=1S/C27H44N2O6/c1-19(7-14-23-16-27(33,18-30)17-26(3,4)35-23)6-9-21-10-12-22(13-11-21)29-24(31)15-8-20(2)34-25(32)28-5/h6-8,14-15,20-23,30,33H,9-13,16-18H2,1-5H3,(H,28,32)(H,29,31)
• InChIKey: NWGPJJDDWTVAOG-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
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 [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

The IUPAC name of [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate (CID 123430517) is [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate.

What is the SMILES notation for [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

The canonical SMILES for [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate is CNC(=O)OC(C)C=CC(=O)NC1CCC(CC=C(C)C=CC2CC(O)(CO)CC(C)(C)O2)CC1.

What is the InChIKey of [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

The InChIKey is NWGPJJDDWTVAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-19(7-14-23-16-27(33,18-30)17-26(3,4)35-23)6-9-21-10-12-22(13-11-21)29-24(31)15-8-20(2)34-25(32)28-5/h6-8,14-15,20-23,30,33H,9-13,16-18H2,1-5H3,(H,28,32)(H,29,31).

What are the key properties of [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

[5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate has a molecular weight of 492.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate is sourced from PubChem (CID 123430517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).