N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C21H37NO16 — CID 148724629

IUPACN-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCO[C@H](O)/C(O)=C(/O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1NC(C)=O)[C@@H](O)CCO
InChIInChI=1S/C21H37NO16/c1-7(26)22-11-13(29)18(38-21-15(31)14(30)12(28)9(5-24)35-21)10(6-25)36-20(11)37-17(8(27)3-4-23)16(32)19(33)34-2/h8-15,18-21,23-25,27-33H,3-6H2,1-2H3,(H,22,26)/b17-16-/t8-,9?,10?,11?,12-,13?,14?,15?,18+,19-,20-,21-/m0/s1
InChIKeyNZTKSSWDZPTFRP-CDHFLKRJSA-N
MW559.52 g/mol
LogP-5.75
Rot. Bonds12

About N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 148724629) has the molecular formula C21H37NO16 and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID148724629
Molecular FormulaC21H37NO16
Molecular Weight559.52 g/mol
Exact Mass559.21
IUPAC NameN-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCO[C@H](O)/C(O)=C(/O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1NC(C)=O)[C@@H](O)CCO
InChIInChI=1S/C21H37NO16/c1-7(26)22-11-13(29)18(38-21-15(31)14(30)12(28)9(5-24)35-21)10(6-25)36-20(11)37-17(8(27)3-4-23)16(32)19(33)34-2/h8-15,18-21,23-25,27-33H,3-6H2,1-2H3,(H,22,26)/b17-16-/t8-,9?,10?,11?,12-,13?,14?,15?,18+,19-,20-,21-/m0/s1
InChIKeyNZTKSSWDZPTFRP-CDHFLKRJSA-N
XLogP-5.75
TPSA277.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 5-5.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 129034455
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91861902
N-[(3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91855624
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91862887
N-[(2S,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11892992
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 162987939
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10973730
N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 154429827
N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 122596621
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 156615079
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 171126553

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 148724629) is N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CO[C@H](O)/C(O)=C(/O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1NC(C)=O)[C@@H](O)CCO.
What is the InChIKey of N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is NZTKSSWDZPTFRP-CDHFLKRJSA-N. The full InChI is InChI=1S/C21H37NO16/c1-7(26)22-11-13(29)18(38-21-15(31)14(30)12(28)9(5-24)35-21)10(6-25)36-20(11)37-17(8(27)3-4-23)16(32)19(33)34-2/h8-15,18-21,23-25,27-33H,3-6H2,1-2H3,(H,22,26)/b17-16-/t8-,9?,10?,11?,12-,13?,14?,15?,18+,19-,20-,21-/m0/s1.
What are the key properties of N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 559.52 g/mol, XLogP of -5.75, 12 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(Z,1S,4S)-1,2,4,6-tetrahydroxy-1-methoxyhex-2-en-3-yl]oxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 148724629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).