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

C56H77NO8 — CID 66930649

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

tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate (PubChem CID 66930649) has the molecular formula C56H77NO8 and a molecular weight of 892.23 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
• PubChem CID: 66930649
• Molecular Formula: C56H77NO8
• Molecular Weight: 892.23 g/mol
• Exact Mass: 891.56
• IUPAC Name: tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
• SMILES: CCCCCCCCCCCC/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)OC(C)(C)C
• InChI: InChI=1S/C56H77NO8/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-49(58)48(57-55(59)65-56(2,3)4)38-50-52(61-40-45-31-22-17-23-32-45)54(63-42-47-35-26-19-27-36-47)53(62-41-46-33-24-18-25-34-46)51(64-50)43-60-39-44-29-20-16-21-30-44/h16-37,48-54,58H,5-15,38-43H2,1-4H3,(H,57,59)/b37-28+/t48-,49+,50+,51+,52-,53-,54+/m0/s1
• InChIKey: GAOJOJUIXQHKRW-IALISKIOSA-N
• XLogP: 12.24
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.23
LogP ≤ 5	12.24
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate (CID 66930649) is tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate is CCCCCCCCCCCC/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)OC(C)(C)C.

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

The InChIKey is GAOJOJUIXQHKRW-IALISKIOSA-N. The full InChI is InChI=1S/C56H77NO8/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-49(58)48(57-55(59)65-56(2,3)4)38-50-52(61-40-45-31-22-17-23-32-45)54(63-42-47-35-26-19-27-36-47)53(62-41-46-33-24-18-25-34-46)51(64-50)43-60-39-44-29-20-16-21-30-44/h16-37,48-54,58H,5-15,38-43H2,1-4H3,(H,57,59)/b37-28+/t48-,49+,50+,51+,52-,53-,54+/m0/s1.

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

tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate has a molecular weight of 892.23 g/mol, XLogP of 12.24, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate is sourced from PubChem (CID 66930649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).