N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide

C23H23NO9 — CID 125302336

IUPACN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23NO9/c1-11(26)24-20-22(30)21(29)18(10-25)33-23(20)31-13-7-14(27)19-15(28)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-23,25,27,29-30H,10H2,1H3,(H,24,26)/t18-,20+,21-,22-,23-/m1/s1
InChIKeyKCISTTKKOUVKBR-OOWPADAASA-N
MW457.44 g/mol
LogP0.49
Rot. Bonds5

About N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide (PubChem CID 125302336) has the molecular formula C23H23NO9 and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide
PubChem CID125302336
Molecular FormulaC23H23NO9
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23NO9/c1-11(26)24-20-22(30)21(29)18(10-25)33-23(20)31-13-7-14(27)19-15(28)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-23,25,27,29-30H,10H2,1H3,(H,24,26)/t18-,20+,21-,22-,23-/m1/s1
InChIKeyKCISTTKKOUVKBR-OOWPADAASA-N
XLogP0.49
TPSA158.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5-hydroxy-2-phenyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162870196
5-hydroxy-2-(2-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162793732
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 154496167
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenylchromen-4-one
CID 72712436
2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162914135
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162886031
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 74977525

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide (CID 125302336) is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide?
The InChIKey is KCISTTKKOUVKBR-OOWPADAASA-N. The full InChI is InChI=1S/C23H23NO9/c1-11(26)24-20-22(30)21(29)18(10-25)33-23(20)31-13-7-14(27)19-15(28)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-23,25,27,29-30H,10H2,1H3,(H,24,26)/t18-,20+,21-,22-,23-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide?
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide has a molecular weight of 457.44 g/mol, XLogP of 0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-3-yl]acetamide is sourced from PubChem (CID 125302336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).