N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide

C30H55NO16 — CID 58241241

IUPACN-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide
SMILESCOCC1O[C@@H](O[C@H]2C(COC)O[C@@H](O[C@H]3C(COC)O[C@@H](NC(C)=O)C(CO)[C@H]3CO)C(CO)[C@H]2CO)C(CO)[C@@H](CO)[C@H]1CO
InChIInChI=1S/C30H55NO16/c1-15(39)31-28-20(9-36)18(7-34)26(24(43-28)13-41-3)46-30-22(11-38)19(8-35)27(25(45-30)14-42-4)47-29-21(10-37)16(5-32)17(6-33)23(44-29)12-40-2/h16-30,32-38H,5-14H2,1-4H3,(H,31,39)/t16-,17+,18+,19+,20?,21?,22?,23?,24?,25?,26+,27+,28+,29-,30-/m0/s1
InChIKeyPEUMJQJFOPYMNI-WISMXKRESA-N
MW685.76 g/mol
LogP-3.73
Rot. Bonds18

About N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide

N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide (PubChem CID 58241241) has the molecular formula C30H55NO16 and a molecular weight of 685.76 g/mol. Its IUPAC name is N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide
PubChem CID58241241
Molecular FormulaC30H55NO16
Molecular Weight685.76 g/mol
Exact Mass685.35
IUPAC NameN-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide
SMILESCOCC1O[C@@H](O[C@H]2C(COC)O[C@@H](O[C@H]3C(COC)O[C@@H](NC(C)=O)C(CO)[C@H]3CO)C(CO)[C@H]2CO)C(CO)[C@@H](CO)[C@H]1CO
InChIInChI=1S/C30H55NO16/c1-15(39)31-28-20(9-36)18(7-34)26(24(43-28)13-41-3)46-30-22(11-38)19(8-35)27(25(45-30)14-42-4)47-29-21(10-37)16(5-32)17(6-33)23(44-29)12-40-2/h16-30,32-38H,5-14H2,1-4H3,(H,31,39)/t16-,17+,18+,19+,20?,21?,22?,23?,24?,25?,26+,27+,28+,29-,30-/m0/s1
InChIKeyPEUMJQJFOPYMNI-WISMXKRESA-N
XLogP-3.73
TPSA244.55 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 5-3.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-6-acetyloxy-4-methoxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 102239937
N-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 101052857
N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 156616950
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
N-[(2S,3R,4R,5S,6R)-2,4-dimethoxy-6-(methoxymethyl)-5-trimethylsilyloxyoxan-3-yl]acetamide
CID 22216013
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134
[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] acetate
CID 23253170
[(2R,3S,4R,5R,6R)-4,5-diacetamido-3-acetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 22215456
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(methoxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859490
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91862826
[(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 14447784

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide (CID 58241241) is N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide is COCC1O[C@@H](O[C@H]2C(COC)O[C@@H](O[C@H]3C(COC)O[C@@H](NC(C)=O)C(CO)[C@H]3CO)C(CO)[C@H]2CO)C(CO)[C@@H](CO)[C@H]1CO.
What is the InChIKey of N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide?
The InChIKey is PEUMJQJFOPYMNI-WISMXKRESA-N. The full InChI is InChI=1S/C30H55NO16/c1-15(39)31-28-20(9-36)18(7-34)26(24(43-28)13-41-3)46-30-22(11-38)19(8-35)27(25(45-30)14-42-4)47-29-21(10-37)16(5-32)17(6-33)23(44-29)12-40-2/h16-30,32-38H,5-14H2,1-4H3,(H,31,39)/t16-,17+,18+,19+,20?,21?,22?,23?,24?,25?,26+,27+,28+,29-,30-/m0/s1.
What are the key properties of N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide?
N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide has a molecular weight of 685.76 g/mol, XLogP of -3.73, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,5R)-5-[(2R,4S,5R)-3,4-bis(hydroxymethyl)-6-(methoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(hydroxymethyl)-6-(methoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 58241241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).