N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide

C21H31NO12 — CID 129024027

IUPACN-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(COC2OC(CO)[C@@H](O)C(O)C2O)cc1
InChIInChI=1S/C21H31NO12/c1-9(25)22-14-17(28)15(26)12(6-23)33-20(14)32-11-4-2-10(3-5-11)8-31-21-19(30)18(29)16(27)13(7-24)34-21/h2-5,12-21,23-24,26-30H,6-8H2,1H3,(H,22,25)/t12?,13?,14?,15-,16-,17?,18?,19?,20-,21?/m1/s1
InChIKeyXLOWKPSNGRJUTM-VMSMRMSVSA-N
MW489.47 g/mol
LogP-3.67
Rot. Bonds8

About N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide

N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide (PubChem CID 129024027) has the molecular formula C21H31NO12 and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
PubChem CID129024027
Molecular FormulaC21H31NO12
Molecular Weight489.47 g/mol
Exact Mass489.18
IUPAC NameN-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(COC2OC(CO)[C@@H](O)C(O)C2O)cc1
InChIInChI=1S/C21H31NO12/c1-9(25)22-14-17(28)15(26)12(6-23)33-20(14)32-11-4-2-10(3-5-11)8-31-21-19(30)18(29)16(27)13(7-24)34-21/h2-5,12-21,23-24,26-30H,6-8H2,1H3,(H,22,25)/t12?,13?,14?,15-,16-,17?,18?,19?,20-,21?/m1/s1
InChIKeyXLOWKPSNGRJUTM-VMSMRMSVSA-N
XLogP-3.67
TPSA207.63 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500489.47
LogP ≤ 5-3.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide (CID 129024027) is N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide is CC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(COC2OC(CO)[C@@H](O)C(O)C2O)cc1.
What is the InChIKey of N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide?
The InChIKey is XLOWKPSNGRJUTM-VMSMRMSVSA-N. The full InChI is InChI=1S/C21H31NO12/c1-9(25)22-14-17(28)15(26)12(6-23)33-20(14)32-11-4-2-10(3-5-11)8-31-21-19(30)18(29)16(27)13(7-24)34-21/h2-5,12-21,23-24,26-30H,6-8H2,1H3,(H,22,25)/t12?,13?,14?,15-,16-,17?,18?,19?,20-,21?/m1/s1.
What are the key properties of N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide?
N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide has a molecular weight of 489.47 g/mol, XLogP of -3.67, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 129024027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).