(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide

C45H87NO10 — CID 138187783

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide (PubChem CID 138187783) has the molecular formula C45H87NO10 and a molecular weight of 802.19 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide
• PubChem CID: 138187783
• Molecular Formula: C45H87NO10
• Molecular Weight: 802.19 g/mol
• Exact Mass: 801.63
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide
• SMILES: CCCCCCCC/C=C\CCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(48)40(50)36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)46-44(54)38(49)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h22,25,36-43,45,47-53H,3-21,23-24,26-35H2,1-2H3,(H,46,54)/b25-22-
• InChIKey: JPLMAPWCONOLLP-LVWGJNHUSA-N
• XLogP: 7.28
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.19
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	8
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 (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide (CID 138187783) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide is CCCCCCCC/C=C\CCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide?

The InChIKey is JPLMAPWCONOLLP-LVWGJNHUSA-N. The full InChI is InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(48)40(50)36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)46-44(54)38(49)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h22,25,36-43,45,47-53H,3-21,23-24,26-35H2,1-2H3,(H,46,54)/b25-22-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide has a molecular weight of 802.19 g/mol, XLogP of 7.28, 38 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexadec-7-enamide is sourced from PubChem (CID 138187783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).