N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide

C23H41NO15 — CID 70841935

IUPACN-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
SMILESCCCO[C@@H]1OC(C)[C@H](O)C(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C23H41NO15/c1-4-5-34-23-20(39-21-12(24-9(3)27)16(31)14(29)10(6-25)36-21)19(13(28)8(2)35-23)38-22-18(33)17(32)15(30)11(7-26)37-22/h8,10-23,25-26,28-33H,4-7H2,1-3H3,(H,24,27)/t8?,10?,11?,12?,13-,14+,15+,16+,17?,18?,19?,20-,21-,22+,23+/m0/s1
InChIKeyVAIKMXXNYQTQFY-VZJDRFSOSA-N
MW571.57 g/mol
LogP-4.97
Rot. Bonds10

About N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide

N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide (PubChem CID 70841935) has the molecular formula C23H41NO15 and a molecular weight of 571.57 g/mol. Its IUPAC name is N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
PubChem CID70841935
Molecular FormulaC23H41NO15
Molecular Weight571.57 g/mol
Exact Mass571.25
IUPAC NameN-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
SMILESCCCO[C@@H]1OC(C)[C@H](O)C(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C23H41NO15/c1-4-5-34-23-20(39-21-12(24-9(3)27)16(31)14(29)10(6-25)36-21)19(13(28)8(2)35-23)38-22-18(33)17(32)15(30)11(7-26)37-22/h8,10-23,25-26,28-33H,4-7H2,1-3H3,(H,24,27)/t8?,10?,11?,12?,13-,14+,15+,16+,17?,18?,19?,20-,21-,22+,23+/m0/s1
InChIKeyVAIKMXXNYQTQFY-VZJDRFSOSA-N
XLogP-4.97
TPSA246.32 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 5-4.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

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Related Compounds

N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,4S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 70841902
N-[(2S,4R,5R)-2-[(2S,4R,5S)-2-[(2S,4R,5R)-4,5-dihydroxy-2-[(3S,4S,6R)-3-hydroxy-2,5-dimethyl-6-propoxyoxan-4-yl]oxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59491354
N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 59491086
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-hexoxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 128963616
[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 42599768
N-[(2R,4R,5S)-4-[(2S,4S,5S)-4-[(2S,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 70841983
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-propoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 11768184
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175735798
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171933337
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91853010
N-[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 15606132
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(4-azidobutoxy)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 132569019

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide (CID 70841935) is N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide is CCCO[C@@H]1OC(C)[C@H](O)C(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(C)=O.
What is the InChIKey of N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?
The InChIKey is VAIKMXXNYQTQFY-VZJDRFSOSA-N. The full InChI is InChI=1S/C23H41NO15/c1-4-5-34-23-20(39-21-12(24-9(3)27)16(31)14(29)10(6-25)36-21)19(13(28)8(2)35-23)38-22-18(33)17(32)15(30)11(7-26)37-22/h8,10-23,25-26,28-33H,4-7H2,1-3H3,(H,24,27)/t8?,10?,11?,12?,13-,14+,15+,16+,17?,18?,19?,20-,21-,22+,23+/m0/s1.
What are the key properties of N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide has a molecular weight of 571.57 g/mol, XLogP of -4.97, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 70841935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).