N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide

C36H39NO8 — CID 57370145

IUPACN-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
SMILESCOc1ccc(C(OCC2O[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H39NO8/c1-24(38)37-32-34(40)33(39)31(45-35(32)43-22-25-10-6-4-7-11-25)23-44-36(26-12-8-5-9-13-26,27-14-18-29(41-2)19-15-27)28-16-20-30(42-3)21-17-28/h4-21,31-35,39-40H,22-23H2,1-3H3,(H,37,38)/t31?,32-,33-,34+,35-/m0/s1
InChIKeyLWBFTPXXEIAMIE-FHBNWKAXSA-N
MW613.71 g/mol
LogP4.18
Rot. Bonds12

About N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide

N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide (PubChem CID 57370145) has the molecular formula C36H39NO8 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
PubChem CID57370145
Molecular FormulaC36H39NO8
Molecular Weight613.71 g/mol
Exact Mass613.27
IUPAC NameN-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
SMILESCOc1ccc(C(OCC2O[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H39NO8/c1-24(38)37-32-34(40)33(39)31(45-35(32)43-22-25-10-6-4-7-11-25)23-44-36(26-12-8-5-9-13-26,27-14-18-29(41-2)19-15-27)28-16-20-30(42-3)21-17-28/h4-21,31-35,39-40H,22-23H2,1-3H3,(H,37,38)/t31?,32-,33-,34+,35-/m0/s1
InChIKeyLWBFTPXXEIAMIE-FHBNWKAXSA-N
XLogP4.18
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium
CID 6333394
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide (CID 57370145) is N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide is COc1ccc(C(OCC2O[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The InChIKey is LWBFTPXXEIAMIE-FHBNWKAXSA-N. The full InChI is InChI=1S/C36H39NO8/c1-24(38)37-32-34(40)33(39)31(45-35(32)43-22-25-10-6-4-7-11-25)23-44-36(26-12-8-5-9-13-26,27-14-18-29(41-2)19-15-27)28-16-20-30(42-3)21-17-28/h4-21,31-35,39-40H,22-23H2,1-3H3,(H,37,38)/t31?,32-,33-,34+,35-/m0/s1.
What are the key properties of N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide has a molecular weight of 613.71 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide is sourced from PubChem (CID 57370145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).