N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C39H49N3O20 — CID 4964697

IUPACN-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccc(-c3coc4cc(OC5OC(CO)C(O)C(O)C5NC(C)=O)cc(OC5OC(CO)C(O)C(O)C5NC(C)=O)c4c3=O)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C39H49N3O20/c1-14(46)40-27-34(53)31(50)23(10-43)60-37(27)57-18-6-4-17(5-7-18)20-13-56-21-8-19(58-38-28(41-15(2)47)35(54)32(51)24(11-44)61-38)9-22(26(21)30(20)49)59-39-29(42-16(3)48)36(55)33(52)25(12-45)62-39/h4-9,13,23-25,27-29,31-39,43-45,50-55H,10-12H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)
InChIKeyXYQUYVKYLIDFHY-UHFFFAOYSA-N
MW879.82 g/mol
LogP-4.57
Rot. Bonds13

About N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 4964697) has the molecular formula C39H49N3O20 and a molecular weight of 879.82 g/mol. Its IUPAC name is N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID4964697
Molecular FormulaC39H49N3O20
Molecular Weight879.82 g/mol
Exact Mass879.29
IUPAC NameN-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccc(-c3coc4cc(OC5OC(CO)C(O)C(O)C5NC(C)=O)cc(OC5OC(CO)C(O)C(O)C5NC(C)=O)c4c3=O)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C39H49N3O20/c1-14(46)40-27-34(53)31(50)23(10-43)60-37(27)57-18-6-4-17(5-7-18)20-13-56-21-8-19(58-38-28(41-15(2)47)35(54)32(51)24(11-44)61-38)9-22(26(21)30(20)49)59-39-29(42-16(3)48)36(55)33(52)25(12-45)62-39/h4-9,13,23-25,27-29,31-39,43-45,50-55H,10-12H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)
InChIKeyXYQUYVKYLIDFHY-UHFFFAOYSA-N
XLogP-4.57
TPSA354.96 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.82
LogP ≤ 5-4.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
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
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 4964697) is N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(Oc2ccc(-c3coc4cc(OC5OC(CO)C(O)C(O)C5NC(C)=O)cc(OC5OC(CO)C(O)C(O)C5NC(C)=O)c4c3=O)cc2)OC(CO)C(O)C1O.
What is the InChIKey of N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is XYQUYVKYLIDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O20/c1-14(46)40-27-34(53)31(50)23(10-43)60-37(27)57-18-6-4-17(5-7-18)20-13-56-21-8-19(58-38-28(41-15(2)47)35(54)32(51)24(11-44)61-38)9-22(26(21)30(20)49)59-39-29(42-16(3)48)36(55)33(52)25(12-45)62-39/h4-9,13,23-25,27-29,31-39,43-45,50-55H,10-12H2,1-3H3,(H,40,46)(H,41,47)(H,42,48).
What are the key properties of N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 879.82 g/mol, XLogP of -4.57, 13 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 4964697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).