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

C31H40N2O13 — CID 4837906

IUPACN-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-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)ccc4C3)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C31H40N2O13/c1-14(36)32-24-28(40)26(38)22(11-34)45-30(24)43-19-6-3-16(4-7-19)18-9-17-5-8-20(10-21(17)42-13-18)44-31-25(33-15(2)37)29(41)27(39)23(12-35)46-31/h3-8,10,18,22-31,34-35,38-41H,9,11-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyWZOSPZVMWRBWDZ-UHFFFAOYSA-N
MW648.66 g/mol
LogP-1.95
Rot. Bonds9

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

N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 4837906) has the molecular formula C31H40N2O13 and a molecular weight of 648.66 g/mol. Its IUPAC name is N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID4837906
Molecular FormulaC31H40N2O13
Molecular Weight648.66 g/mol
Exact Mass648.25
IUPAC NameN-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-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)ccc4C3)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C31H40N2O13/c1-14(36)32-24-28(40)26(38)22(11-34)45-30(24)43-19-6-3-16(4-7-19)18-9-17-5-8-20(10-21(17)42-13-18)44-31-25(33-15(2)37)29(41)27(39)23(12-35)46-31/h3-8,10,18,22-31,34-35,38-41H,9,11-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyWZOSPZVMWRBWDZ-UHFFFAOYSA-N
XLogP-1.95
TPSA225.73 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 5-1.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-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
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-[(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
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 4837906) is N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-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)ccc4C3)cc2)OC(CO)C(O)C1O.
What is the InChIKey of N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is WZOSPZVMWRBWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O13/c1-14(36)32-24-28(40)26(38)22(11-34)45-30(24)43-19-6-3-16(4-7-19)18-9-17-5-8-20(10-21(17)42-13-18)44-31-25(33-15(2)37)29(41)27(39)23(12-35)46-31/h3-8,10,18,22-31,34-35,38-41H,9,11-13H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 648.66 g/mol, XLogP of -1.95, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 4837906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).