N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide

C65H95NO7 — CID 87208189

About N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide

N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide (PubChem CID 87208189) has the molecular formula C65H95NO7 and a molecular weight of 1002.47 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
• PubChem CID: 87208189
• Molecular Formula: C65H95NO7
• Molecular Weight: 1002.47 g/mol
• Exact Mass: 1001.71
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
• SMILES: C=C[C@@H](O)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H95NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38-47-62(68)66-58(59(67)4-2)48-60-63(70-50-55-41-32-27-33-42-55)65(72-52-57-45-36-29-37-46-57)64(71-51-56-43-34-28-35-44-56)61(73-60)53-69-49-54-39-30-26-31-40-54/h4,26-37,39-46,58-61,63-65,67H,2-3,5-25,38,47-53H2,1H3,(H,66,68)/t58-,59+,60+,61+,63-,64-,65+/m0/s1
• InChIKey: ZSOSFOMPHAUJDY-UFMCMFEGSA-N
• XLogP: 15.53
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.47
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide (CID 87208189) is N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide is C=C[C@@H](O)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide?

The InChIKey is ZSOSFOMPHAUJDY-UFMCMFEGSA-N. The full InChI is InChI=1S/C65H95NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38-47-62(68)66-58(59(67)4-2)48-60-63(70-50-55-41-32-27-33-42-55)65(72-52-57-45-36-29-37-46-57)64(71-51-56-43-34-28-35-44-56)61(73-60)53-69-49-54-39-30-26-31-40-54/h4,26-37,39-46,58-61,63-65,67H,2-3,5-25,38,47-53H2,1H3,(H,66,68)/t58-,59+,60+,61+,63-,64-,65+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide?

N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide has a molecular weight of 1002.47 g/mol, XLogP of 15.53, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide is sourced from PubChem (CID 87208189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).