(E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide

C75H113NO8 — CID 89026260

About (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide

(E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide (PubChem CID 89026260) has the molecular formula C75H113NO8 and a molecular weight of 1156.73 g/mol. Its IUPAC name is (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide.

Molecular Properties

• Compound Name: (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide
• PubChem CID: 89026260
• Molecular Formula: C75H113NO8
• Molecular Weight: 1156.73 g/mol
• Exact Mass: 1155.85
• IUPAC Name: (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/CC(=O)N[C@@H](/C=C/[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C75H113NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-45-55-71(78)76-67(72(79)68(77)54-44-30-28-26-24-16-14-12-10-8-6-4-2)56-57-69-73(81-59-64-48-38-33-39-49-64)75(83-61-66-52-42-35-43-53-66)74(82-60-65-50-40-34-41-51-65)70(84-69)62-80-58-63-46-36-32-37-47-63/h31-43,45-53,56-57,67-70,72-75,77,79H,3-30,44,54-55,58-62H2,1-2H3,(H,76,78)/b45-31+,57-56+/t67-,68+,69+,70?,72-,73?,74-,75-/m0/s1
• InChIKey: AZILDVLJEOVHSS-NDCGZTRUSA-N
• XLogP: 18.18
• TPSA: 115.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.73
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	3
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 (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide?

The IUPAC name of (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide (CID 89026260) is (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide.

What is the SMILES notation for (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide?

The canonical SMILES for (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide is CCCCCCCCCCCCCCCCCC/C=C/CC(=O)N[C@@H](/C=C/[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide?

The InChIKey is AZILDVLJEOVHSS-NDCGZTRUSA-N. The full InChI is InChI=1S/C75H113NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-45-55-71(78)76-67(72(79)68(77)54-44-30-28-26-24-16-14-12-10-8-6-4-2)56-57-69-73(81-59-64-48-38-33-39-49-64)75(83-61-66-52-42-35-43-53-66)74(82-60-65-50-40-34-41-51-65)70(84-69)62-80-58-63-46-36-32-37-47-63/h31-43,45-53,56-57,67-70,72-75,77,79H,3-30,44,54-55,58-62H2,1-2H3,(H,76,78)/b45-31+,57-56+/t67-,68+,69+,70?,72-,73?,74-,75-/m0/s1.

What are the key properties of (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide?

(E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide has a molecular weight of 1156.73 g/mol, XLogP of 18.18, 50 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-1-en-3-yl]docos-3-enamide is sourced from PubChem (CID 89026260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).