tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate

C58H79NO8 — CID 10533797

About tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate (PubChem CID 10533797) has the molecular formula C58H79NO8 and a molecular weight of 918.27 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate
• PubChem CID: 10533797
• Molecular Formula: C58H79NO8
• Molecular Weight: 918.27 g/mol
• Exact Mass: 917.58
• IUPAC Name: tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate
• SMILES: CCCCCCCCCCCCCC#C[C@@H](O)[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C58H79NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-29-38-51(60)50(59-57(61)67-58(2,3)4)39-40-52-54(63-42-47-32-23-18-24-33-47)56(65-44-49-36-27-20-28-37-49)55(64-43-48-34-25-19-26-35-48)53(66-52)45-62-41-46-30-21-17-22-31-46/h17-28,30-37,50-56,60H,5-16,39-45H2,1-4H3,(H,59,61)/t50-,51+,52-,53+,54-,55-,56+/m0/s1
• InChIKey: LWQJVURSXMGKED-GDDLPRHGSA-N
• XLogP: 12.47
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.27
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate (CID 10533797) is tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate is CCCCCCCCCCCCCC#C[C@@H](O)[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate?

The InChIKey is LWQJVURSXMGKED-GDDLPRHGSA-N. The full InChI is InChI=1S/C58H79NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-29-38-51(60)50(59-57(61)67-58(2,3)4)39-40-52-54(63-42-47-32-23-18-24-33-47)56(65-44-49-36-27-20-28-37-49)55(64-43-48-34-25-19-26-35-48)53(66-52)45-62-41-46-30-21-17-22-31-46/h17-28,30-37,50-56,60H,5-16,39-45H2,1-4H3,(H,59,61)/t50-,51+,52-,53+,54-,55-,56+/m0/s1.

What are the key properties of tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate?

tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate has a molecular weight of 918.27 g/mol, XLogP of 12.47, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4R)-4-hydroxy-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-5-yn-3-yl]carbamate is sourced from PubChem (CID 10533797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).