N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C39H60N4O21 — CID 46237146

IUPACN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCc3ccccc3)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H60N4O21/c1-15(47)40-24-31(54)28(51)20(10-44)59-36(24)58-14-23-34(63-38-25(41-16(2)48)32(55)29(52)21(11-45)60-38)35(64-39-26(42-17(3)49)33(56)30(53)22(12-46)61-39)27(43-18(4)50)37(62-23)57-13-19-8-6-5-7-9-19/h5-9,20-39,44-46,51-56H,10-14H2,1-4H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+/m1/s1
InChIKeyORNMTIYAZUJGEU-PBLZDYCUSA-N
MW920.92 g/mol
LogP-6.95
Rot. Bonds17

About N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 46237146) has the molecular formula C39H60N4O21 and a molecular weight of 920.92 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID46237146
Molecular FormulaC39H60N4O21
Molecular Weight920.92 g/mol
Exact Mass920.38
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCc3ccccc3)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H60N4O21/c1-15(47)40-24-31(54)28(51)20(10-44)59-36(24)58-14-23-34(63-38-25(41-16(2)48)32(55)29(52)21(11-45)60-38)35(64-39-26(42-17(3)49)33(56)30(53)22(12-46)61-39)27(43-18(4)50)37(62-23)57-13-19-8-6-5-7-9-19/h5-9,20-39,44-46,51-56H,10-14H2,1-4H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+/m1/s1
InChIKeyORNMTIYAZUJGEU-PBLZDYCUSA-N
XLogP-6.95
TPSA372.31 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.92
LogP ≤ 5-6.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 46237146) is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCc3ccccc3)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is ORNMTIYAZUJGEU-PBLZDYCUSA-N. The full InChI is InChI=1S/C39H60N4O21/c1-15(47)40-24-31(54)28(51)20(10-44)59-36(24)58-14-23-34(63-38-25(41-16(2)48)32(55)29(52)21(11-45)60-38)35(64-39-26(42-17(3)49)33(56)30(53)22(12-46)61-39)27(43-18(4)50)37(62-23)57-13-19-8-6-5-7-9-19/h5-9,20-39,44-46,51-56H,10-14H2,1-4H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 920.92 g/mol, XLogP of -6.95, 17 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-phenylmethoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 46237146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).