N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C21H37NO16 — CID 91849672

IUPACN-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@H](C)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C21H37NO16/c1-5(17-14(30)13(29)15(31)19(33)37-17)34-20-9(22-6(2)25)11(27)18(8(4-24)36-20)38-21-16(32)12(28)10(26)7(3-23)35-21/h5,7-21,23-24,26-33H,3-4H2,1-2H3,(H,22,25)/t5-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19?,20-,21+/m1/s1
InChIKeyFCPYKSWTGRJYFJ-XJCPSGSHSA-N
MW559.52 g/mol
LogP-7.04
Rot. Bonds8

About N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 91849672) has the molecular formula C21H37NO16 and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID91849672
Molecular FormulaC21H37NO16
Molecular Weight559.52 g/mol
Exact Mass559.21
IUPAC NameN-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@H](C)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C21H37NO16/c1-5(17-14(30)13(29)15(31)19(33)37-17)34-20-9(22-6(2)25)11(27)18(8(4-24)36-20)38-21-16(32)12(28)10(26)7(3-23)35-21/h5,7-21,23-24,26-33H,3-4H2,1-2H3,(H,22,25)/t5-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19?,20-,21+/m1/s1
InChIKeyFCPYKSWTGRJYFJ-XJCPSGSHSA-N
XLogP-7.04
TPSA277.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 5-7.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-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 91861902
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-[(1R)-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67680734
N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 154429827
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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 171126553
N-[(3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91855624
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91862887
N-[(2S,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11892992
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91847006
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 176512405
N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 122596621
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10169040
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 91849672) is N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is FCPYKSWTGRJYFJ-XJCPSGSHSA-N. The full InChI is InChI=1S/C21H37NO16/c1-5(17-14(30)13(29)15(31)19(33)37-17)34-20-9(22-6(2)25)11(27)18(8(4-24)36-20)38-21-16(32)12(28)10(26)7(3-23)35-21/h5,7-21,23-24,26-33H,3-4H2,1-2H3,(H,22,25)/t5-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19?,20-,21+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 559.52 g/mol, XLogP of -7.04, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R)-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 91849672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).