N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

C34H60N2O19 — CID 91851079

IUPACN-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@H](O[C@H]3C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O3)[C@H](CO)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O
InChIInChI=1S/C34H60N2O19/c1-11(38)30(55-34-29(47)32(26(44)15(5)51-34)54-22-9-19(36-17(7)40)24(42)13(3)49-22)31(53-21-8-18(35-16(6)39)23(41)12(2)48-21)20(10-37)52-33-28(46)27(45)25(43)14(4)50-33/h11-15,18-34,37-38,41-47H,8-10H2,1-7H3,(H,35,39)(H,36,40)/t11-,12-,13-,14-,15-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+/m1/s1
InChIKeyPFKCJJOCUXXITI-UVTIHXFUSA-N
MW800.85 g/mol
LogP-4.80
Rot. Bonds14

About N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (PubChem CID 91851079) has the molecular formula C34H60N2O19 and a molecular weight of 800.85 g/mol. Its IUPAC name is N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
PubChem CID91851079
Molecular FormulaC34H60N2O19
Molecular Weight800.85 g/mol
Exact Mass800.38
IUPAC NameN-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@H](O[C@H]3C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O3)[C@H](CO)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O
InChIInChI=1S/C34H60N2O19/c1-11(38)30(55-34-29(47)32(26(44)15(5)51-34)54-22-9-19(36-17(7)40)24(42)13(3)49-22)31(53-21-8-18(35-16(6)39)23(41)12(2)48-21)20(10-37)52-33-28(46)27(45)25(43)14(4)50-33/h11-15,18-34,37-38,41-47H,8-10H2,1-7H3,(H,35,39)(H,36,40)/t11-,12-,13-,14-,15-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+/m1/s1
InChIKeyPFKCJJOCUXXITI-UVTIHXFUSA-N
XLogP-4.80
TPSA314.11 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 5-4.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide
CID 10011624
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 176512055
N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 5288292
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 176511606
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexoxy]oxan-3-yl]oxy-4-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91857711
N-[(2S,3R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 53477883
2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
CID 167249513
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 91851744
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 176512710
N-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 56845991
N-[2-[2-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
CID 3643889
N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
CID 171123275

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?
The IUPAC name of N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (CID 91851079) is N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@H](O[C@H]3C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O3)[C@H](CO)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O)O[C@H](C)[C@H]2O)O[C@H](C)[C@H]1O.
What is the InChIKey of N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?
The InChIKey is PFKCJJOCUXXITI-UVTIHXFUSA-N. The full InChI is InChI=1S/C34H60N2O19/c1-11(38)30(55-34-29(47)32(26(44)15(5)51-34)54-22-9-19(36-17(7)40)24(42)13(3)49-22)31(53-21-8-18(35-16(6)39)23(41)12(2)48-21)20(10-37)52-33-28(46)27(45)25(43)14(4)50-33/h11-15,18-34,37-38,41-47H,8-10H2,1-7H3,(H,35,39)(H,36,40)/t11-,12-,13-,14-,15-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+/m1/s1.
What are the key properties of N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?
N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide has a molecular weight of 800.85 g/mol, XLogP of -4.80, 14 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4-[(2S,4R,5S,6R)-4-acetamido-5-hydroxy-6-methyloxan-2-yl]oxy-2,6-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is sourced from PubChem (CID 91851079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).