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

C56H76FNO7 — CID 66930717

IUPACtert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C56H76FNO7/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-48(57)49(58-55(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/h16-37,48-54H,5-15,38-43H2,1-4H3,(H,58,59)/t48-,49+,50-,51-,52+,53+,54-/m1/s1
InChIKeyNRHPZASRZWTITJ-JXIMPQJVSA-N
MW894.22 g/mol
LogP13.22
Rot. Bonds29

About tert-butyl N-[(2S,3R)-3-fluoro-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-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate (PubChem CID 66930717) has the molecular formula C56H76FNO7 and a molecular weight of 894.22 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-fluoro-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 Nametert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
PubChem CID66930717
Molecular FormulaC56H76FNO7
Molecular Weight894.22 g/mol
Exact Mass893.56
IUPAC Nametert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C56H76FNO7/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-48(57)49(58-55(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/h16-37,48-54H,5-15,38-43H2,1-4H3,(H,58,59)/t48-,49+,50-,51-,52+,53+,54-/m1/s1
InChIKeyNRHPZASRZWTITJ-JXIMPQJVSA-N
XLogP13.22
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.22
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-fluoro-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-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate (CID 66930717) is tert-butyl N-[(2S,3R)-3-fluoro-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-[(2S,3R)-3-fluoro-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-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC=C[C@@H](F)[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-[(2S,3R)-3-fluoro-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 NRHPZASRZWTITJ-JXIMPQJVSA-N. The full InChI is InChI=1S/C56H76FNO7/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-48(57)49(58-55(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/h16-37,48-54H,5-15,38-43H2,1-4H3,(H,58,59)/t48-,49+,50-,51-,52+,53+,54-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-fluoro-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-[(2S,3R)-3-fluoro-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 894.22 g/mol, XLogP of 13.22, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-fluoro-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 66930717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).