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

C21H37NO15 — CID 168831152

IUPACN-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O[C@H]2OC(C)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O
InChIInChI=1S/C21H37NO15/c1-6-11(26)14(29)16(31)20(33-6)37-18-15(30)12(27)8(4-23)34-21(18)36-17-9(5-24)35-19(32-3)10(13(17)28)22-7(2)25/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6?,8?,9?,10-,11-,12-,13?,14?,15?,16-,17+,18-,19+,20+,21-/m0/s1
InChIKeyPXZRKURXBFGHIS-BIAQOASLSA-N
MW543.52 g/mol
LogP-5.75
Rot. Bonds8

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

N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (PubChem CID 168831152) has the molecular formula C21H37NO15 and a molecular weight of 543.52 g/mol. Its IUPAC name is N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
PubChem CID168831152
Molecular FormulaC21H37NO15
Molecular Weight543.52 g/mol
Exact Mass543.22
IUPAC NameN-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O[C@H]2OC(C)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O
InChIInChI=1S/C21H37NO15/c1-6-11(26)14(29)16(31)20(33-6)37-18-15(30)12(27)8(4-23)34-21(18)36-17-9(5-24)35-19(32-3)10(13(17)28)22-7(2)25/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6?,8?,9?,10-,11-,12-,13?,14?,15?,16-,17+,18-,19+,20+,21-/m0/s1
InChIKeyPXZRKURXBFGHIS-BIAQOASLSA-N
XLogP-5.75
TPSA246.32 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 5-5.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

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Related Compounds

N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
N-[(2R,5S)-5-[(2S,5S,6S)-4-[(2S,5S)-3-acetamido-5-[(2S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 163598828
N-[5-[4-[3-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172642742
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146017443
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 25061193
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101344847
N-[(2R,3S,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 10482016
N-[(3R,4R,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91849437
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CID 176511653
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (CID 168831152) is N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O[C@H]2OC(C)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The InChIKey is PXZRKURXBFGHIS-BIAQOASLSA-N. The full InChI is InChI=1S/C21H37NO15/c1-6-11(26)14(29)16(31)20(33-6)37-18-15(30)12(27)8(4-23)34-21(18)36-17-9(5-24)35-19(32-3)10(13(17)28)22-7(2)25/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6?,8?,9?,10-,11-,12-,13?,14?,15?,16-,17+,18-,19+,20+,21-/m0/s1.
What are the key properties of N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide has a molecular weight of 543.52 g/mol, XLogP of -5.75, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,5S)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 168831152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).