N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide

C57H86N2O10 — CID 159357884

About N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide

N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide (PubChem CID 159357884) has the molecular formula C57H86N2O10 and a molecular weight of 959.32 g/mol. Its IUPAC name is N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide
• PubChem CID: 159357884
• Molecular Formula: C57H86N2O10
• Molecular Weight: 959.32 g/mol
• Exact Mass: 958.63
• IUPAC Name: N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)NCCCCOCCOCCOCCOCCCNC(=O)c2c(CCCCC)cc(O)c(C3C=C(C)CCC3C(=C)C)c2O)c1O
• InChI: InChI=1S/C57H86N2O10/c1-9-11-13-18-42-36-48(60)52(46-34-40(7)20-22-44(46)38(3)4)54(62)50(42)56(64)58-24-15-16-26-66-28-30-68-32-33-69-31-29-67-27-17-25-59-57(65)51-43(19-14-12-10-2)37-49(61)53(55(51)63)47-35-41(8)21-23-45(47)39(5)6/h34-37,44-47,60-63H,3,5,9-33H2,1-2,4,6-8H3,(H,58,64)(H,59,65)
• InChIKey: XSAIXGOWJRFRFS-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 176.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.32
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide?

The IUPAC name of N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide (CID 159357884) is N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide.

What is the SMILES notation for N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide?

The canonical SMILES for N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)NCCCCOCCOCCOCCOCCCNC(=O)c2c(CCCCC)cc(O)c(C3C=C(C)CCC3C(=C)C)c2O)c1O.

What is the InChIKey of N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide?

The InChIKey is XSAIXGOWJRFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H86N2O10/c1-9-11-13-18-42-36-48(60)52(46-34-40(7)20-22-44(46)38(3)4)54(62)50(42)56(64)58-24-15-16-26-66-28-30-68-32-33-69-31-29-67-27-17-25-59-57(65)51-43(19-14-12-10-2)37-49(61)53(55(51)63)47-35-41(8)21-23-45(47)39(5)6/h34-37,44-47,60-63H,3,5,9-33H2,1-2,4,6-8H3,(H,58,64)(H,59,65).

What are the key properties of N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide?

N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide has a molecular weight of 959.32 g/mol, XLogP of 11.40, 32 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide is sourced from PubChem (CID 159357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).