(11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide

C44H83NO8 — CID 46890432

About (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide

(11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide (PubChem CID 46890432) has the molecular formula C44H83NO8 and a molecular weight of 754.15 g/mol. Its IUPAC name is (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide
• PubChem CID: 46890432
• Molecular Formula: C44H83NO8
• Molecular Weight: 754.15 g/mol
• Exact Mass: 753.61
• IUPAC Name: (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C44H83NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-39(47)45-37(35-52-44-43(51)42(50)40(48)36(3)53-44)41(49)38(46)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h12,14,18-19,36-38,40-44,46,48-51H,4-11,13,15-17,20-35H2,1-3H3,(H,45,47)/b14-12-,19-18-/t36-,37-,38+,40+,41-,42-,43-,44+/m0/s1
• InChIKey: SATXCWBIUKIUGH-ZFVOHGOTSA-N
• XLogP: 8.72
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.15
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide (CID 46890432) is (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide?

The InChIKey is SATXCWBIUKIUGH-ZFVOHGOTSA-N. The full InChI is InChI=1S/C44H83NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-39(47)45-37(35-52-44-43(51)42(50)40(48)36(3)53-44)41(49)38(46)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h12,14,18-19,36-38,40-44,46,48-51H,4-11,13,15-17,20-35H2,1-3H3,(H,45,47)/b14-12-,19-18-/t36-,37-,38+,40+,41-,42-,43-,44+/m0/s1.

What are the key properties of (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide?

(11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide has a molecular weight of 754.15 g/mol, XLogP of 8.72, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 46890432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).