N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide

C26H29NO9 — CID 139583250

IUPACN-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
SMILESCOC[C@H]1OC(OC2OC(=O)C(c3ccccc3)=C2C(O)c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-19(21(29)16-11-7-4-8-12-16)18(24(32)35-25)15-9-5-3-6-10-15/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28)/t17-,20-,21?,22-,23-,25?,26?/m1/s1
InChIKeyXSWBPBRQMHQPEU-QUHGRQGUSA-N
MW499.52 g/mol
LogP0.67
Rot. Bonds8

About N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide (PubChem CID 139583250) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
PubChem CID139583250
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
SMILESCOC[C@H]1OC(OC2OC(=O)C(c3ccccc3)=C2C(O)c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-19(21(29)16-11-7-4-8-12-16)18(24(32)35-25)15-9-5-3-6-10-15/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28)/t17-,20-,21?,22-,23-,25?,26?/m1/s1
InChIKeyXSWBPBRQMHQPEU-QUHGRQGUSA-N
XLogP0.67
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide (CID 139583250) is N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide is COC[C@H]1OC(OC2OC(=O)C(c3ccccc3)=C2C(O)c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide?
The InChIKey is XSWBPBRQMHQPEU-QUHGRQGUSA-N. The full InChI is InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-19(21(29)16-11-7-4-8-12-16)18(24(32)35-25)15-9-5-3-6-10-15/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28)/t17-,20-,21?,22-,23-,25?,26?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide has a molecular weight of 499.52 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 139583250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).