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

C38H58N4O20S — CID 102310451

IUPACN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)C(O)[C@H]2NC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C38H58N4O20S/c1-14(44)39-23-31(52)27(48)19(10-43)59-35(23)56-11-20-28(49)32(53)24(40-15(2)45)36(60-20)57-12-21-29(50)33(54)25(41-16(3)46)37(61-21)58-13-22-30(51)34(55)26(42-17(4)47)38(62-22)63-18-8-6-5-7-9-18/h5-9,19-38,43,48-55H,10-13H2,1-4H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33?,34-,35-,36-,37-,38+/m1/s1
InChIKeyZVVTVNVOSCIRLT-GHUPHZHRSA-N
MW922.96 g/mol
LogP-6.37
Rot. Bonds16

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

N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 102310451) has the molecular formula C38H58N4O20S and a molecular weight of 922.96 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-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,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID102310451
Molecular FormulaC38H58N4O20S
Molecular Weight922.96 g/mol
Exact Mass922.34
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)C(O)[C@H]2NC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C38H58N4O20S/c1-14(44)39-23-31(52)27(48)19(10-43)59-35(23)56-11-20-28(49)32(53)24(40-15(2)45)36(60-20)57-12-21-29(50)33(54)25(41-16(3)46)37(61-21)58-13-22-30(51)34(55)26(42-17(4)47)38(62-22)63-18-8-6-5-7-9-18/h5-9,19-38,43,48-55H,10-13H2,1-4H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33?,34-,35-,36-,37-,38+/m1/s1
InChIKeyZVVTVNVOSCIRLT-GHUPHZHRSA-N
XLogP-6.37
TPSA363.08 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.96
LogP ≤ 5-6.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-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,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-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,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 102310451) is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-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,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-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,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)C(O)[C@H]2NC(C)=O)O[C@H]1Sc1ccccc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is ZVVTVNVOSCIRLT-GHUPHZHRSA-N. The full InChI is InChI=1S/C38H58N4O20S/c1-14(44)39-23-31(52)27(48)19(10-43)59-35(23)56-11-20-28(49)32(53)24(40-15(2)45)36(60-20)57-12-21-29(50)33(54)25(41-16(3)46)37(61-21)58-13-22-30(51)34(55)26(42-17(4)47)38(62-22)63-18-8-6-5-7-9-18/h5-9,19-38,43,48-55H,10-13H2,1-4H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33?,34-,35-,36-,37-,38+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 922.96 g/mol, XLogP of -6.37, 16 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,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 102310451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).