N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide

C20H35NO16 — CID 162986790

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O
InChIInChI=1S/C20H35NO16/c1-5(23)21-9-13(27)10(24)6(2-22)36-19(9)33-4-8-12(26)15(29)17(31)20(37-8)34-3-7-11(25)14(28)16(30)18(32)35-7/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)
InChIKeyLPAKYTWXKQARHK-UHFFFAOYSA-N
MW545.49 g/mol
LogP-7.43
Rot. Bonds8

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide (PubChem CID 162986790) has the molecular formula C20H35NO16 and a molecular weight of 545.49 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
PubChem CID162986790
Molecular FormulaC20H35NO16
Molecular Weight545.49 g/mol
Exact Mass545.20
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O
InChIInChI=1S/C20H35NO16/c1-5(23)21-9-13(27)10(24)6(2-22)36-19(9)33-4-8-12(26)15(29)17(31)20(37-8)34-3-7-11(25)14(28)16(30)18(32)35-7/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)
InChIKeyLPAKYTWXKQARHK-UHFFFAOYSA-N
XLogP-7.43
TPSA277.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 5-7.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,5R)-6-[[(2R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 131700243
N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 91854795
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91844970
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 91858638
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91846219
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 91858781
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 54378063
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861166
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859982
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 52921608
N-[2-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 78052562
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859063

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide (CID 162986790) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide is CC(=O)NC1C(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide?
The InChIKey is LPAKYTWXKQARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)10(24)6(2-22)36-19(9)33-4-8-12(26)15(29)17(31)20(37-8)34-3-7-11(25)14(28)16(30)18(32)35-7/h6-20,22,24-32H,2-4H2,1H3,(H,21,23).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide has a molecular weight of 545.49 g/mol, XLogP of -7.43, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 162986790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).