[2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C27H42N2O12 — CID 58332678

About [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 58332678) has the molecular formula C27H42N2O12 and a molecular weight of 586.64 g/mol. Its IUPAC name is [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 58332678
• Molecular Formula: C27H42N2O12
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.27
• IUPAC Name: [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CONCCCOCCOCCOCCCNC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
• InChI: InChI=1S/C27H42N2O12/c1-37-29-9-3-11-39-13-15-40-14-12-38-10-2-8-28-26(35)27(36)17-22(32)25(34)23(18-27)41-24(33)7-5-19-4-6-20(30)21(31)16-19/h4-7,16,22-23,25,29-32,34,36H,2-3,8-15,17-18H2,1H3,(H,28,35)/b7-5+
• InChIKey: AMXFZXWHQRXTFG-FNORWQNLSA-N
• XLogP: -0.63
• TPSA: 205.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 58332678) is [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CONCCCOCCOCCOCCCNC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1.

What is the InChIKey of [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is AMXFZXWHQRXTFG-FNORWQNLSA-N. The full InChI is InChI=1S/C27H42N2O12/c1-37-29-9-3-11-39-13-15-40-14-12-38-10-2-8-28-26(35)27(36)17-22(32)25(34)23(18-27)41-24(33)7-5-19-4-6-20(30)21(31)16-19/h4-7,16,22-23,25,29-32,34,36H,2-3,8-15,17-18H2,1H3,(H,28,35)/b7-5+.

What are the key properties of [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 586.64 g/mol, XLogP of -0.63, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 58332678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).