N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C36H39NO6 — CID 134905440

IUPACN-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(O)c1ccccc1
InChIInChI=1S/C36H39NO6/c1-26(38)37-32-35(33(39)30-20-12-5-13-21-30)43-31(25-40-22-27-14-6-2-7-15-27)34(41-23-28-16-8-3-9-17-28)36(32)42-24-29-18-10-4-11-19-29/h2-21,31-36,39H,22-25H2,1H3,(H,37,38)/t31-,32+,33?,34-,35+,36-/m1/s1
InChIKeyIPRVJWSUELDGAN-NMUYQOQVSA-N
MW581.71 g/mol
LogP5.38
Rot. Bonds13

About N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 134905440) has the molecular formula C36H39NO6 and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID134905440
Molecular FormulaC36H39NO6
Molecular Weight581.71 g/mol
Exact Mass581.28
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(O)c1ccccc1
InChIInChI=1S/C36H39NO6/c1-26(38)37-32-35(33(39)30-20-12-5-13-21-30)43-31(25-40-22-27-14-6-2-7-15-27)34(41-23-28-16-8-3-9-17-28)36(32)42-24-29-18-10-4-11-19-29/h2-21,31-36,39H,22-25H2,1H3,(H,37,38)/t31-,32+,33?,34-,35+,36-/m1/s1
InChIKeyIPRVJWSUELDGAN-NMUYQOQVSA-N
XLogP5.38
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 134905440) is N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(O)c1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is IPRVJWSUELDGAN-NMUYQOQVSA-N. The full InChI is InChI=1S/C36H39NO6/c1-26(38)37-32-35(33(39)30-20-12-5-13-21-30)43-31(25-40-22-27-14-6-2-7-15-27)34(41-23-28-16-8-3-9-17-28)36(32)42-24-29-18-10-4-11-19-29/h2-21,31-36,39H,22-25H2,1H3,(H,37,38)/t31-,32+,33?,34-,35+,36-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 581.71 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-[hydroxy(phenyl)methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 134905440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).